____________________Dataset for “Limitations of MRSF-TDDFT for Applications in Photochemistry”____________________

Last updated: 2026-04-13

______Contact______
* Petr Slavíček
* ORCID: 0000-0002-5358-5538
* Dept. of Physical Chemistry, Faculty of Chemical Engineering, University of chemistry and Technology, Prague
* Technicka 5, 166 28, Prague 6, Czech Republic

______Principal Investigator______
* Karel Bouzek
* ORCID: 0000-0002-0394-0634
* Dept. of Inorganic Technology, Faculty of Chemical Technology, University of Chemistry and Technology, Prague
* Technicka 5, 166 28, Prague 6, Czech Republic

______Data manager or custodian______
* Šárka Paušová
* ORCID: 0000-0003-2494-1510
* Dept. of Inorganic Technology, Faculty of Chemical Technology, University of Chemistry and Technology, Prague
* Technicka 5, 166 28, Prague 6, Czech Republic

______Licence______
* Dataset the article: Limitations of MRSF-TDDFT for Applications in Photochemistry © 2026 by Petr Slavíček is licensed under CC BY 4.0
* licence information: https://creativecommons.org/licenses/by/4.0/
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______About the dataset______
This dataset contains input and output files of MRSF-TDDFT, LR-TDDFT and EOM-CCSD calculations of naphthalene, ortho-nitrophenol (oNP) and ethyl diazoacetate (EDA). The structures used for the calculations were either reproduced from the literature or optimized.

______Methods of data collection______
* Ab initio calculations
All of the calculations were performed using the OpenQP version 1.0 Aug 2024, GAMESS 2024 R2, QChem 6.2, BAGEL or Gaussian 16 Revision A.03 program packages. The input files for of performed calculations are a part of the dataset.

* Geodesic interpolation
The geodesic interpolation was generated with a code provided in J. Chem. Phys. 2019, 150, 164103.

______Methods of data processing______
The dataset contains only raw data (input files, output files and geometries), therefore no processing is described.

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______File name structure_____
* VZX_000_111_XXXXX_Y_0000_v1
     VZ – research proposal (VZ + number = 3 characters)
     000 – order of the publication in the research proposal (3 char.)
     111 – last 3 numerals of the superior indicator (3 char.)
     XXXXX – institution abbreviation (max. 5 char.)
          VSCHT - University of chemistry and technology, Prague
     Y – file type (1 char.):
          M – manuscript
          D – data
          S – supplementary information
          P – published version of the article
     0000 – order of the files in the dataset (4 char.)
     v1 – versioning (v + version number)

* Example: VZ4_043_021_VSCHT_D_0001_v1.csv

______File formats______
* .xyz - text files with molecular Cartesian coordinates
* .inp - text file with OpenQP, QChem, GAMESS inputs 
* .com - text file with Gaussian16 input 
* .json - text file with BAGEL input
* .out - text files with QChem, GAMESS and BAGEL outputs
* .log - text files with OpenQPm, Gaussian 16 outputs
* .archive – binary files containing orbitals for BAGEL
* .com - text file with ORCA input or QCHEM input



______SW necessary to open files______
* All the files in the dataset (except for *.archive) can be opened with any of the text file reading software, e.g., Notepad. Files in format *.archive serve as orbital guess for the BAGEL program and can be loaded by the program. 

______Date formats______
* YYYY-MM-DD
* HH-MM-SS 24hr format

______Units and abbreviations______
* All the cartesian coordinates are given in the Angstrom units.

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______Dataset structure and List of files______
* Naphthalene EOM-CCSD calculation in G16
VZ4_043_021_VSCHT_D_0001_v1.com - input 
VZ4_043_021_VSCHT_D_0002_v1.log - output

* Naphthalene MRSF-TDDFT calculation in OpenQP
VZ4_043_021_VSCHT_D_0003_v1.inp – input singlet
VZ4_043_021_VSCHT_D_0004_v1.log  - output singlet
VZ4_043_021_VSCHT_D_0005_v1.inp – input triplet 
VZ4_043_021_VSCHT_D_0006_v1.log – output triplet
VZ4_043_021_VSCHT_D_0007_v1.xyz - geometry

* Naphthalene LR-TDDFT calculation in QChem
VZ4_043_021_VSCHT_D_0008_v1.inp - input
VZ4_043_021_VSCHT_D_0009_v1.out – output

* oNP geodesic interpolation coordinate
VZ4_043_021_VSCHT_D_0010_v1.xyz – geometries

* oNP MRSF-TDDFT calculation in GAMESS along geodesic, calculation from S0min, singlet states
VZ4_043_021_VSCHT_D_0011_v1.inp - input for geometry 1
VZ4_043_021_VSCHT_D_0012_v1.out - output for geometry 1
VZ4_043_021_VSCHT_D_0013_v1.inp - input for geometry 10
VZ4_043_021_VSCHT_D_0014_v1.out - output for geometry 10
VZ4_043_021_VSCHT_D_0015_v1.inp - input for geometry 11
VZ4_043_021_VSCHT_D_0016_v1.out - output for geometry 11
VZ4_043_021_VSCHT_D_0017_v1.inp - input for geometry 12
VZ4_043_021_VSCHT_D_0018_v1.out - output for geometry 12
VZ4_043_021_VSCHT_D_0019_v1.inp - input for geometry 2
VZ4_043_021_VSCHT_D_0020_v1.out - output for geometry 2
VZ4_043_021_VSCHT_D_0021_v1.inp - input for geometry 3
VZ4_043_021_VSCHT_D_0022_v1.out - output for geometry 3
VZ4_043_021_VSCHT_D_0023_v1.inp - input for geometry 4
VZ4_043_021_VSCHT_D_0024_v1.out - output for geometry 4
VZ4_043_021_VSCHT_D_0025_v1.inp - input for geometry 5
VZ4_043_021_VSCHT_D_0026_v1.out - output for geometry 5
VZ4_043_021_VSCHT_D_0027_v1.inp - input for geometry 6
VZ4_043_021_VSCHT_D_0028_v1.out - output for geometry 6
VZ4_043_021_VSCHT_D_0029_v1.inp - input for geometry 7
VZ4_043_021_VSCHT_D_0030_v1.out - output for geometry 7
VZ4_043_021_VSCHT_D_0031_v1.inp - input for geometry 8
VZ4_043_021_VSCHT_D_0032_v1.out - output for geometry 8
VZ4_043_021_VSCHT_D_0033_v1.inp - input for geometry 9
VZ4_043_021_VSCHT_D_0034_v1.out - output for geometry 9

* oNP MRSF-TDDFT calculation in GAMESS along geodesic, calculation from S0min, triplet states
VZ4_043_021_VSCHT_D_0035_v1.inp - input for geometry 1
VZ4_043_021_VSCHT_D_0036_v1.out - output for geometry 1
VZ4_043_021_VSCHT_D_0037_v1.inp - input for geometry 10
VZ4_043_021_VSCHT_D_0038_v1.out - output for geometry 10
VZ4_043_021_VSCHT_D_0039_v1.inp - input for geometry 11
VZ4_043_021_VSCHT_D_0040_v1.out - output for geometry 11
VZ4_043_021_VSCHT_D_0041_v1.inp - input for geometry 12
VZ4_043_021_VSCHT_D_0042_v1.out - output for geometry 12
VZ4_043_021_VSCHT_D_0043_v1.inp - input for geometry 2
VZ4_043_021_VSCHT_D_0044_v1.out - output for geometry 2
VZ4_043_021_VSCHT_D_0045_v1.inp - input for geometry 3
VZ4_043_021_VSCHT_D_0046_v1.out - output for geometry 3
VZ4_043_021_VSCHT_D_0047_v1.inp - input for geometry 4
VZ4_043_021_VSCHT_D_0048_v1.out - output for geometry 4
VZ4_043_021_VSCHT_D_0049_v1.inp - input for geometry 5
VZ4_043_021_VSCHT_D_0050_v1.out - output for geometry 5
VZ4_043_021_VSCHT_D_0051_v1.inp - input for geometry 6
VZ4_043_021_VSCHT_D_0052_v1.out - output for geometry 6
VZ4_043_021_VSCHT_D_0053_v1.inp - input for geometry 7
VZ4_043_021_VSCHT_D_0054_v1.out - output for geometry 7
VZ4_043_021_VSCHT_D_0055_v1.inp - input for geometry 8
VZ4_043_021_VSCHT_D_0056_v1.out - output for geometry 8
VZ4_043_021_VSCHT_D_0057_v1.inp - input for geometry 9
VZ4_043_021_VSCHT_D_0058_v1.out - output for geometry 9

* oNP MRSF-TDDFT calculation in GAMESS along geodesic, calculation from S1min, singlet states
VZ4_043_021_VSCHT_D_0059_v1.inp - input for geometry 1
VZ4_043_021_VSCHT_D_0060_v1.out - output for geometry 1
VZ4_043_021_VSCHT_D_0061_v1.inp - input for geometry 10
VZ4_043_021_VSCHT_D_0062_v1.out - output for geometry 10
VZ4_043_021_VSCHT_D_0063_v1.inp - input for geometry 11
VZ4_043_021_VSCHT_D_0064_v1.out - output for geometry 11
VZ4_043_021_VSCHT_D_0065_v1.inp - input for geometry 12
VZ4_043_021_VSCHT_D_0066_v1.out - output for geometry 12
VZ4_043_021_VSCHT_D_0067_v1.inp - input for geometry 13
VZ4_043_021_VSCHT_D_0068_v1.out - output for geometry 13
VZ4_043_021_VSCHT_D_0069_v1.inp - input for geometry 14
VZ4_043_021_VSCHT_D_0070_v1.out - output for geometry 14
VZ4_043_021_VSCHT_D_0071_v1.inp - input for geometry 15
VZ4_043_021_VSCHT_D_0072_v1.out - output for geometry 15
VZ4_043_021_VSCHT_D_0073_v1.inp - input for geometry 16
VZ4_043_021_VSCHT_D_0074_v1.out - output for geometry 16
VZ4_043_021_VSCHT_D_0075_v1.inp - input for geometry 17
VZ4_043_021_VSCHT_D_0076_v1.out - output for geometry 17
VZ4_043_021_VSCHT_D_0077_v1.inp - input for geometry 18
VZ4_043_021_VSCHT_D_0078_v1.out - output for geometry 18
VZ4_043_021_VSCHT_D_0079_v1.inp - input for geometry 19
VZ4_043_021_VSCHT_D_0080_v1.out - output for geometry 19
VZ4_043_021_VSCHT_D_0081_v1.inp - input for geometry 20
VZ4_043_021_VSCHT_D_0082_v1.out - output for geometry 20
VZ4_043_021_VSCHT_D_0083_v1.inp - input for geometry 3
VZ4_043_021_VSCHT_D_0084_v1.out - output for geometry 3
VZ4_043_021_VSCHT_D_0085_v1.inp - input for geometry 4
VZ4_043_021_VSCHT_D_0086_v1.out - output for geometry 4
VZ4_043_021_VSCHT_D_0087_v1.inp - input for geometry 5
VZ4_043_021_VSCHT_D_0088_v1.out - output for geometry 5
VZ4_043_021_VSCHT_D_0089_v1.inp - input for geometry 6
VZ4_043_021_VSCHT_D_0090_v1.out - output for geometry 6
VZ4_043_021_VSCHT_D_0091_v1.inp - input for geometry 7
VZ4_043_021_VSCHT_D_0092_v1.out - output for geometry 7
VZ4_043_021_VSCHT_D_0093_v1.inp - input for geometry 8
VZ4_043_021_VSCHT_D_0094_v1.out - output for geometry 8
VZ4_043_021_VSCHT_D_0095_v1.inp - input for geometry 9
VZ4_043_021_VSCHT_D_0096_v1.out - output for geometry 9

* oNP MRSF-TDDFT calculation in GAMESS along geodesic, calculation from S1min, triplet states
VZ4_043_021_VSCHT_D_0097_v1.inp - input for geometry 1
VZ4_043_021_VSCHT_D_0098_v1.out - output for geometry 1
VZ4_043_021_VSCHT_D_0099_v1.inp - input for geometry 10
VZ4_043_021_VSCHT_D_0100_v1.out - output for geometry 10
VZ4_043_021_VSCHT_D_0101_v1.inp - input for geometry 11
VZ4_043_021_VSCHT_D_0102_v1.out - output for geometry 11
VZ4_043_021_VSCHT_D_0103_v1.inp - input for geometry 12
VZ4_043_021_VSCHT_D_0104_v1.out - output for geometry 12
VZ4_043_021_VSCHT_D_0105_v1.inp - input for geometry 13
VZ4_043_021_VSCHT_D_0106_v1.out - output for geometry 13
VZ4_043_021_VSCHT_D_0107_v1.inp - input for geometry 14
VZ4_043_021_VSCHT_D_0108_v1.out - output for geometry 14
VZ4_043_021_VSCHT_D_0109_v1.inp - input for geometry 15
VZ4_043_021_VSCHT_D_0110_v1.out - output for geometry 15
VZ4_043_021_VSCHT_D_0111_v1.inp - input for geometry 16
VZ4_043_021_VSCHT_D_0112_v1.out - output for geometry 16
VZ4_043_021_VSCHT_D_0113_v1.inp - input for geometry 17
VZ4_043_021_VSCHT_D_0114_v1.out - output for geometry 17
VZ4_043_021_VSCHT_D_0115_v1.inp - input for geometry 18
VZ4_043_021_VSCHT_D_0116_v1.out - output for geometry 18
VZ4_043_021_VSCHT_D_0117_v1.inp - input for geometry 19
VZ4_043_021_VSCHT_D_0118_v1.out - output for geometry 19
VZ4_043_021_VSCHT_D_0119_v1.inp - input for geometry 20
VZ4_043_021_VSCHT_D_0120_v1.out - output for geometry 20
VZ4_043_021_VSCHT_D_0121_v1.inp - input for geometry 3
VZ4_043_021_VSCHT_D_0122_v1.out - output for geometry 3
VZ4_043_021_VSCHT_D_0123_v1.inp - input for geometry 4
VZ4_043_021_VSCHT_D_0124_v1.out - output for geometry 4
VZ4_043_021_VSCHT_D_0125_v1.inp - input for geometry 5
VZ4_043_021_VSCHT_D_0126_v1.out - output for geometry 5
VZ4_043_021_VSCHT_D_0127_v1.inp - input for geometry 6
VZ4_043_021_VSCHT_D_0128_v1.out - output for geometry 6
VZ4_043_021_VSCHT_D_0129_v1.inp - input for geometry 7
VZ4_043_021_VSCHT_D_0130_v1.out - output for geometry 7
VZ4_043_021_VSCHT_D_0131_v1.inp - input for geometry 8
VZ4_043_021_VSCHT_D_0132_v1.out - output for geometry 8
VZ4_043_021_VSCHT_D_0133_v1.inp - input for geometry 9
VZ4_043_021_VSCHT_D_0134_v1.out - output for geometry 9

* oNP LR-TDDFT calculation in QChem along geodesic
VZ4_043_021_VSCHT_D_0135_v1.com - input for geometry 1
VZ4_043_021_VSCHT_D_0136_v1.log - output for geometry 1
VZ4_043_021_VSCHT_D_0137_v1.com - input for geometry 10
VZ4_043_021_VSCHT_D_0138_v1.log - output for geometry 10
VZ4_043_021_VSCHT_D_0139_v1.com - input for geometry 11
VZ4_043_021_VSCHT_D_0140_v1.log - output for geometry 11
VZ4_043_021_VSCHT_D_0141_v1.com - input for geometry 12
VZ4_043_021_VSCHT_D_0142_v1.log - output for geometry 12
VZ4_043_021_VSCHT_D_0143_v1.com - input for geometry 13
VZ4_043_021_VSCHT_D_0144_v1.log - output for geometry 13
VZ4_043_021_VSCHT_D_0145_v1.com - input for geometry 14
VZ4_043_021_VSCHT_D_0146_v1.log - output for geometry 14
VZ4_043_021_VSCHT_D_0147_v1.com - input for geometry 15
VZ4_043_021_VSCHT_D_0148_v1.log - output for geometry 15
VZ4_043_021_VSCHT_D_0149_v1.com - input for geometry 16
VZ4_043_021_VSCHT_D_0150_v1.log - output for geometry 16
VZ4_043_021_VSCHT_D_0151_v1.com - input for geometry 17
VZ4_043_021_VSCHT_D_0152_v1.log - output for geometry 17
VZ4_043_021_VSCHT_D_0153_v1.com - input for geometry 18
VZ4_043_021_VSCHT_D_0154_v1.log - output for geometry 18
VZ4_043_021_VSCHT_D_0155_v1.com - input for geometry 19
VZ4_043_021_VSCHT_D_0156_v1.log - output for geometry 19
VZ4_043_021_VSCHT_D_0157_v1.com - input for geometry 2
VZ4_043_021_VSCHT_D_0158_v1.log - output for geometry 2
VZ4_043_021_VSCHT_D_0159_v1.com - input for geometry 20
VZ4_043_021_VSCHT_D_0160_v1.log - output for geometry 20
VZ4_043_021_VSCHT_D_0161_v1.com - input for geometry 3
VZ4_043_021_VSCHT_D_0162_v1.log - output for geometry 3
VZ4_043_021_VSCHT_D_0163_v1.com - input for geometry 4
VZ4_043_021_VSCHT_D_0164_v1.log - output for geometry 4
VZ4_043_021_VSCHT_D_0165_v1.com - input for geometry 5
VZ4_043_021_VSCHT_D_0166_v1.log - output for geometry 5
VZ4_043_021_VSCHT_D_0167_v1.com - input for geometry 6
VZ4_043_021_VSCHT_D_0168_v1.log - output for geometry 6
VZ4_043_021_VSCHT_D_0169_v1.com - input for geometry 7
VZ4_043_021_VSCHT_D_0170_v1.log - output for geometry 7
VZ4_043_021_VSCHT_D_0171_v1.com - input for geometry 8
VZ4_043_021_VSCHT_D_0172_v1.log - output for geometry 8
VZ4_043_021_VSCHT_D_0173_v1.com - input for geometry 9
VZ4_043_021_VSCHT_D_0174_v1.log - output for geometry 9

* EDA S0min optimization
VZ4_043_021_VSCHT_D_0175_v1.json - input
VZ4_043_021_VSCHT_D_0176_v1.out - output
VZ4_043_021_VSCHT_D_0177_v1.archive - orbital guess
VZ4_043_021_VSCHT_D_0178_v1.xyz – optimized geometry

* EDA MECI S1/S2 optimization
VZ4_043_021_VSCHT_D_0179_v1.json - input
VZ4_043_021_VSCHT_D_0180_v1.out - output
VZ4_043_021_VSCHT_D_0181_v1.xyz – optimized geometry
VZ4_043_021_VSCHT_D_0182_v1.archive – orbital guess

* EDA geodesic interpolation coordinate
VZ4_043_021_VSCHT_D_0183_v1.xyz – geometries

* EDA LR-TDDFT/BH&HLYP calculation in Gaussian 16 along geodesic
VZ4_043_021_VSCHT_D_0184_v1.com - input for geometry 1
VZ4_043_021_VSCHT_D_0185_v1.log - output for geometry 1
VZ4_043_021_VSCHT_D_0186_v1.com - input for geometry 10
VZ4_043_021_VSCHT_D_0187_v1.log - output for geometry 10
VZ4_043_021_VSCHT_D_0188_v1.com - input for geometry 100
VZ4_043_021_VSCHT_D_0189_v1.log - output for geometry 100
VZ4_043_021_VSCHT_D_0190_v1.com - input for geometry 11
VZ4_043_021_VSCHT_D_0191_v1.log - output for geometry 11
VZ4_043_021_VSCHT_D_0192_v1.com - input for geometry 12
VZ4_043_021_VSCHT_D_0193_v1.log - output for geometry 12
VZ4_043_021_VSCHT_D_0194_v1.com - input for geometry 13
VZ4_043_021_VSCHT_D_0195_v1.log - output for geometry 13
VZ4_043_021_VSCHT_D_0196_v1.com - input for geometry 14
VZ4_043_021_VSCHT_D_0197_v1.log - output for geometry 14
VZ4_043_021_VSCHT_D_0198_v1.com - input for geometry 15
VZ4_043_021_VSCHT_D_0199_v1.log - output for geometry 15
VZ4_043_021_VSCHT_D_0200_v1.com - input for geometry 16
VZ4_043_021_VSCHT_D_0201_v1.log - output for geometry 16
VZ4_043_021_VSCHT_D_0202_v1.com - input for geometry 17
VZ4_043_021_VSCHT_D_0203_v1.log - output for geometry 17
VZ4_043_021_VSCHT_D_0204_v1.com - input for geometry 18
VZ4_043_021_VSCHT_D_0205_v1.log - output for geometry 18
VZ4_043_021_VSCHT_D_0206_v1.com - input for geometry 19
VZ4_043_021_VSCHT_D_0207_v1.log - output for geometry 19
VZ4_043_021_VSCHT_D_0208_v1.com - input for geometry 2
VZ4_043_021_VSCHT_D_0209_v1.log - output for geometry 2
VZ4_043_021_VSCHT_D_0210_v1.com - input for geometry 20
VZ4_043_021_VSCHT_D_0211_v1.log - output for geometry 20
VZ4_043_021_VSCHT_D_0212_v1.com - input for geometry 21
VZ4_043_021_VSCHT_D_0213_v1.log - output for geometry 21
VZ4_043_021_VSCHT_D_0214_v1.com - input for geometry 22
VZ4_043_021_VSCHT_D_0215_v1.log - output for geometry 22
VZ4_043_021_VSCHT_D_0216_v1.com - input for geometry 23
VZ4_043_021_VSCHT_D_0217_v1.log - output for geometry 23
VZ4_043_021_VSCHT_D_0218_v1.com - input for geometry 24
VZ4_043_021_VSCHT_D_0219_v1.log - output for geometry 24
VZ4_043_021_VSCHT_D_0220_v1.com - input for geometry 25
VZ4_043_021_VSCHT_D_0221_v1.log - output for geometry 25
VZ4_043_021_VSCHT_D_0222_v1.com - input for geometry 26
VZ4_043_021_VSCHT_D_0223_v1.log - output for geometry 26
VZ4_043_021_VSCHT_D_0224_v1.com - input for geometry 27
VZ4_043_021_VSCHT_D_0225_v1.log - output for geometry 27
VZ4_043_021_VSCHT_D_0226_v1.com - input for geometry 28
VZ4_043_021_VSCHT_D_0227_v1.log - output for geometry 28
VZ4_043_021_VSCHT_D_0228_v1.com - input for geometry 29
VZ4_043_021_VSCHT_D_0229_v1.log - output for geometry 29
VZ4_043_021_VSCHT_D_0230_v1.com - input for geometry 3
VZ4_043_021_VSCHT_D_0231_v1.log - output for geometry 3
VZ4_043_021_VSCHT_D_0232_v1.com - input for geometry 30
VZ4_043_021_VSCHT_D_0233_v1.log - output for geometry 30
VZ4_043_021_VSCHT_D_0234_v1.com - input for geometry 31
VZ4_043_021_VSCHT_D_0235_v1.log - output for geometry 31
VZ4_043_021_VSCHT_D_0236_v1.com - input for geometry 32
VZ4_043_021_VSCHT_D_0237_v1.log - output for geometry 32
VZ4_043_021_VSCHT_D_0238_v1.com - input for geometry 33
VZ4_043_021_VSCHT_D_0239_v1.log - output for geometry 33
VZ4_043_021_VSCHT_D_0240_v1.com - input for geometry 34
VZ4_043_021_VSCHT_D_0241_v1.log - output for geometry 34
VZ4_043_021_VSCHT_D_0242_v1.com - input for geometry 35
VZ4_043_021_VSCHT_D_0243_v1.log - output for geometry 35
VZ4_043_021_VSCHT_D_0244_v1.com - input for geometry 36
VZ4_043_021_VSCHT_D_0245_v1.log - output for geometry 36
VZ4_043_021_VSCHT_D_0246_v1.com - input for geometry 37
VZ4_043_021_VSCHT_D_0247_v1.log - output for geometry 37
VZ4_043_021_VSCHT_D_0248_v1.com - input for geometry 38
VZ4_043_021_VSCHT_D_0249_v1.log - output for geometry 38
VZ4_043_021_VSCHT_D_0250_v1.com - input for geometry 39
VZ4_043_021_VSCHT_D_0251_v1.log - output for geometry 39
VZ4_043_021_VSCHT_D_0252_v1.com - input for geometry 4
VZ4_043_021_VSCHT_D_0253_v1.log - output for geometry 4
VZ4_043_021_VSCHT_D_0254_v1.com - input for geometry 40
VZ4_043_021_VSCHT_D_0255_v1.log - output for geometry 40
VZ4_043_021_VSCHT_D_0256_v1.com - input for geometry 41
VZ4_043_021_VSCHT_D_0257_v1.log - output for geometry 41
VZ4_043_021_VSCHT_D_0258_v1.com - input for geometry 42
VZ4_043_021_VSCHT_D_0259_v1.log - output for geometry 42
VZ4_043_021_VSCHT_D_0260_v1.com - input for geometry 43
VZ4_043_021_VSCHT_D_0261_v1.log - output for geometry 43
VZ4_043_021_VSCHT_D_0262_v1.com - input for geometry 44
VZ4_043_021_VSCHT_D_0263_v1.log - output for geometry 44
VZ4_043_021_VSCHT_D_0264_v1.com - input for geometry 45
VZ4_043_021_VSCHT_D_0265_v1.log - output for geometry 45
VZ4_043_021_VSCHT_D_0266_v1.com - input for geometry 46
VZ4_043_021_VSCHT_D_0267_v1.log - output for geometry 46
VZ4_043_021_VSCHT_D_0268_v1.com - input for geometry 47
VZ4_043_021_VSCHT_D_0269_v1.log - output for geometry 47
VZ4_043_021_VSCHT_D_0270_v1.com - input for geometry 48
VZ4_043_021_VSCHT_D_0271_v1.log - output for geometry 48
VZ4_043_021_VSCHT_D_0272_v1.com - input for geometry 49
VZ4_043_021_VSCHT_D_0273_v1.log - output for geometry 49
VZ4_043_021_VSCHT_D_0274_v1.com - input for geometry 5
VZ4_043_021_VSCHT_D_0275_v1.log - output for geometry 5
VZ4_043_021_VSCHT_D_0276_v1.com - input for geometry 50
VZ4_043_021_VSCHT_D_0277_v1.log - output for geometry 50
VZ4_043_021_VSCHT_D_0278_v1.com - input for geometry 51
VZ4_043_021_VSCHT_D_0279_v1.log - output for geometry 51
VZ4_043_021_VSCHT_D_0280_v1.com - input for geometry 52
VZ4_043_021_VSCHT_D_0281_v1.log - output for geometry 52
VZ4_043_021_VSCHT_D_0282_v1.com - input for geometry 53
VZ4_043_021_VSCHT_D_0283_v1.log - output for geometry 53
VZ4_043_021_VSCHT_D_0284_v1.com - input for geometry 54
VZ4_043_021_VSCHT_D_0285_v1.log - output for geometry 54
VZ4_043_021_VSCHT_D_0286_v1.com - input for geometry 55
VZ4_043_021_VSCHT_D_0287_v1.log - output for geometry 55
VZ4_043_021_VSCHT_D_0288_v1.com - input for geometry 56
VZ4_043_021_VSCHT_D_0289_v1.log - output for geometry 56
VZ4_043_021_VSCHT_D_0290_v1.com - input for geometry 57
VZ4_043_021_VSCHT_D_0291_v1.log - output for geometry 57
VZ4_043_021_VSCHT_D_0292_v1.com - input for geometry 58
VZ4_043_021_VSCHT_D_0293_v1.log - output for geometry 58
VZ4_043_021_VSCHT_D_0294_v1.com - input for geometry 59
VZ4_043_021_VSCHT_D_0295_v1.log - output for geometry 59
VZ4_043_021_VSCHT_D_0296_v1.com - input for geometry 6
VZ4_043_021_VSCHT_D_0297_v1.log - output for geometry 6
VZ4_043_021_VSCHT_D_0298_v1.com - input for geometry 60
VZ4_043_021_VSCHT_D_0299_v1.log - output for geometry 60
VZ4_043_021_VSCHT_D_0300_v1.com - input for geometry 61
VZ4_043_021_VSCHT_D_0301_v1.log - output for geometry 61
VZ4_043_021_VSCHT_D_0302_v1.com - input for geometry 62
VZ4_043_021_VSCHT_D_0303_v1.log - output for geometry 62
VZ4_043_021_VSCHT_D_0304_v1.com - input for geometry 63
VZ4_043_021_VSCHT_D_0305_v1.log - output for geometry 63
VZ4_043_021_VSCHT_D_0306_v1.com - input for geometry 64
VZ4_043_021_VSCHT_D_0307_v1.log - output for geometry 64
VZ4_043_021_VSCHT_D_0308_v1.com - input for geometry 65
VZ4_043_021_VSCHT_D_0309_v1.log - output for geometry 65
VZ4_043_021_VSCHT_D_0310_v1.com - input for geometry 66
VZ4_043_021_VSCHT_D_0311_v1.log - output for geometry 66
VZ4_043_021_VSCHT_D_0312_v1.com - input for geometry 67
VZ4_043_021_VSCHT_D_0313_v1.log - output for geometry 67
VZ4_043_021_VSCHT_D_0314_v1.com - input for geometry 68
VZ4_043_021_VSCHT_D_0315_v1.log - output for geometry 68
VZ4_043_021_VSCHT_D_0316_v1.com - input for geometry 69
VZ4_043_021_VSCHT_D_0317_v1.log - output for geometry 69
VZ4_043_021_VSCHT_D_0318_v1.com - input for geometry 7
VZ4_043_021_VSCHT_D_0319_v1.log - output for geometry 7
VZ4_043_021_VSCHT_D_0320_v1.com - input for geometry 70
VZ4_043_021_VSCHT_D_0321_v1.log - output for geometry 70
VZ4_043_021_VSCHT_D_0322_v1.com - input for geometry 71
VZ4_043_021_VSCHT_D_0323_v1.log - output for geometry 71
VZ4_043_021_VSCHT_D_0324_v1.com - input for geometry 72
VZ4_043_021_VSCHT_D_0325_v1.log - output for geometry 72
VZ4_043_021_VSCHT_D_0326_v1.com - input for geometry 73
VZ4_043_021_VSCHT_D_0327_v1.log - output for geometry 73
VZ4_043_021_VSCHT_D_0328_v1.com - input for geometry 74
VZ4_043_021_VSCHT_D_0329_v1.log - output for geometry 74
VZ4_043_021_VSCHT_D_0330_v1.com - input for geometry 75
VZ4_043_021_VSCHT_D_0331_v1.log - output for geometry 75
VZ4_043_021_VSCHT_D_0332_v1.com - input for geometry 76
VZ4_043_021_VSCHT_D_0333_v1.log - output for geometry 76
VZ4_043_021_VSCHT_D_0334_v1.com - input for geometry 77
VZ4_043_021_VSCHT_D_0335_v1.log - output for geometry 77
VZ4_043_021_VSCHT_D_0336_v1.com - input for geometry 78
VZ4_043_021_VSCHT_D_0337_v1.log - output for geometry 78
VZ4_043_021_VSCHT_D_0338_v1.com - input for geometry 79
VZ4_043_021_VSCHT_D_0339_v1.log - output for geometry 79
VZ4_043_021_VSCHT_D_0340_v1.com - input for geometry 8
VZ4_043_021_VSCHT_D_0341_v1.log - output for geometry 8
VZ4_043_021_VSCHT_D_0342_v1.com - input for geometry 80
VZ4_043_021_VSCHT_D_0343_v1.log - output for geometry 80
VZ4_043_021_VSCHT_D_0344_v1.com - input for geometry 81
VZ4_043_021_VSCHT_D_0345_v1.log - output for geometry 81
VZ4_043_021_VSCHT_D_0346_v1.com - input for geometry 82
VZ4_043_021_VSCHT_D_0347_v1.log - output for geometry 82
VZ4_043_021_VSCHT_D_0348_v1.com - input for geometry 83
VZ4_043_021_VSCHT_D_0349_v1.log - output for geometry 83
VZ4_043_021_VSCHT_D_0350_v1.com - input for geometry 84
VZ4_043_021_VSCHT_D_0351_v1.log - output for geometry 84
VZ4_043_021_VSCHT_D_0352_v1.com - input for geometry 85
VZ4_043_021_VSCHT_D_0353_v1.log - output for geometry 85
VZ4_043_021_VSCHT_D_0354_v1.com - input for geometry 86
VZ4_043_021_VSCHT_D_0355_v1.log - output for geometry 86
VZ4_043_021_VSCHT_D_0356_v1.com - input for geometry 87
VZ4_043_021_VSCHT_D_0357_v1.log - output for geometry 87
VZ4_043_021_VSCHT_D_0358_v1.com - input for geometry 88
VZ4_043_021_VSCHT_D_0359_v1.log - output for geometry 88
VZ4_043_021_VSCHT_D_0360_v1.com - input for geometry 89
VZ4_043_021_VSCHT_D_0361_v1.log - output for geometry 89
VZ4_043_021_VSCHT_D_0362_v1.com - input for geometry 9
VZ4_043_021_VSCHT_D_0363_v1.log - output for geometry 9
VZ4_043_021_VSCHT_D_0364_v1.com - input for geometry 90
VZ4_043_021_VSCHT_D_0365_v1.log - output for geometry 90
VZ4_043_021_VSCHT_D_0366_v1.com - input for geometry 91
VZ4_043_021_VSCHT_D_0367_v1.log - output for geometry 91
VZ4_043_021_VSCHT_D_0368_v1.com - input for geometry 92
VZ4_043_021_VSCHT_D_0369_v1.log - output for geometry 92
VZ4_043_021_VSCHT_D_0370_v1.com - input for geometry 93
VZ4_043_021_VSCHT_D_0371_v1.log - output for geometry 93
VZ4_043_021_VSCHT_D_0372_v1.com - input for geometry 94
VZ4_043_021_VSCHT_D_0373_v1.log - output for geometry 94
VZ4_043_021_VSCHT_D_0374_v1.com - input for geometry 95
VZ4_043_021_VSCHT_D_0375_v1.log - output for geometry 95
VZ4_043_021_VSCHT_D_0376_v1.com - input for geometry 96
VZ4_043_021_VSCHT_D_0377_v1.log - output for geometry 96
VZ4_043_021_VSCHT_D_0378_v1.com - input for geometry 97
VZ4_043_021_VSCHT_D_0379_v1.log - output for geometry 97
VZ4_043_021_VSCHT_D_0380_v1.com - input for geometry 98
VZ4_043_021_VSCHT_D_0381_v1.log - output for geometry 98
VZ4_043_021_VSCHT_D_0382_v1.com - input for geometry 99
VZ4_043_021_VSCHT_D_0383_v1.log - output for geometry 99

* EDA LR-TDDFT/CAM-B3LYP calculation in Gaussian 16 along geodesic
VZ4_043_021_VSCHT_D_0384_v1.com - input for geometry 1
VZ4_043_021_VSCHT_D_0385_v1.log - output for geometry 1
VZ4_043_021_VSCHT_D_0386_v1.com - input for geometry 10
VZ4_043_021_VSCHT_D_0387_v1.log - output for geometry 10
VZ4_043_021_VSCHT_D_0388_v1.com - input for geometry 100
VZ4_043_021_VSCHT_D_0389_v1.log - output for geometry 100
VZ4_043_021_VSCHT_D_0390_v1.com - input for geometry 11
VZ4_043_021_VSCHT_D_0391_v1.log - output for geometry 11
VZ4_043_021_VSCHT_D_0392_v1.com - input for geometry 12
VZ4_043_021_VSCHT_D_0393_v1.log - output for geometry 12
VZ4_043_021_VSCHT_D_0394_v1.com - input for geometry 13
VZ4_043_021_VSCHT_D_0395_v1.log - output for geometry 13
VZ4_043_021_VSCHT_D_0396_v1.com - input for geometry 14
VZ4_043_021_VSCHT_D_0397_v1.log - output for geometry 14
VZ4_043_021_VSCHT_D_0398_v1.com - input for geometry 15
VZ4_043_021_VSCHT_D_0399_v1.log - output for geometry 15
VZ4_043_021_VSCHT_D_0400_v1.com - input for geometry 16
VZ4_043_021_VSCHT_D_0401_v1.log - output for geometry 16
VZ4_043_021_VSCHT_D_0402_v1.com - input for geometry 17
VZ4_043_021_VSCHT_D_0403_v1.log - output for geometry 17
VZ4_043_021_VSCHT_D_0404_v1.com - input for geometry 18
VZ4_043_021_VSCHT_D_0405_v1.log - output for geometry 18
VZ4_043_021_VSCHT_D_0406_v1.com - input for geometry 19
VZ4_043_021_VSCHT_D_0407_v1.log - output for geometry 19
VZ4_043_021_VSCHT_D_0408_v1.com - input for geometry 2
VZ4_043_021_VSCHT_D_0409_v1.log - output for geometry 2
VZ4_043_021_VSCHT_D_0410_v1.com - input for geometry 20
VZ4_043_021_VSCHT_D_0411_v1.log - output for geometry 20
VZ4_043_021_VSCHT_D_0412_v1.com - input for geometry 21
VZ4_043_021_VSCHT_D_0413_v1.log - output for geometry 21
VZ4_043_021_VSCHT_D_0414_v1.com - input for geometry 22
VZ4_043_021_VSCHT_D_0415_v1.log - output for geometry 22
VZ4_043_021_VSCHT_D_0416_v1.com - input for geometry 23
VZ4_043_021_VSCHT_D_0417_v1.log - output for geometry 23
VZ4_043_021_VSCHT_D_0418_v1.com - input for geometry 24
VZ4_043_021_VSCHT_D_0419_v1.log - output for geometry 24
VZ4_043_021_VSCHT_D_0420_v1.com - input for geometry 25
VZ4_043_021_VSCHT_D_0421_v1.log - output for geometry 25
VZ4_043_021_VSCHT_D_0422_v1.com - input for geometry 26
VZ4_043_021_VSCHT_D_0423_v1.log - output for geometry 26
VZ4_043_021_VSCHT_D_0424_v1.com - input for geometry 27
VZ4_043_021_VSCHT_D_0425_v1.log - output for geometry 27
VZ4_043_021_VSCHT_D_0426_v1.com - input for geometry 28
VZ4_043_021_VSCHT_D_0427_v1.log - output for geometry 28
VZ4_043_021_VSCHT_D_0428_v1.com - input for geometry 29
VZ4_043_021_VSCHT_D_0429_v1.log - output for geometry 29
VZ4_043_021_VSCHT_D_0430_v1.com - input for geometry 3
VZ4_043_021_VSCHT_D_0431_v1.log - output for geometry 3
VZ4_043_021_VSCHT_D_0432_v1.com - input for geometry 30
VZ4_043_021_VSCHT_D_0433_v1.log - output for geometry 30
VZ4_043_021_VSCHT_D_0434_v1.com - input for geometry 31
VZ4_043_021_VSCHT_D_0435_v1.log - output for geometry 31
VZ4_043_021_VSCHT_D_0436_v1.com - input for geometry 32
VZ4_043_021_VSCHT_D_0437_v1.log - output for geometry 32
VZ4_043_021_VSCHT_D_0438_v1.com - input for geometry 33
VZ4_043_021_VSCHT_D_0439_v1.log - output for geometry 33
VZ4_043_021_VSCHT_D_0440_v1.com - input for geometry 34
VZ4_043_021_VSCHT_D_0441_v1.log - output for geometry 34
VZ4_043_021_VSCHT_D_0442_v1.com - input for geometry 35
VZ4_043_021_VSCHT_D_0443_v1.log - output for geometry 35
VZ4_043_021_VSCHT_D_0444_v1.com - input for geometry 36
VZ4_043_021_VSCHT_D_0445_v1.log - output for geometry 36
VZ4_043_021_VSCHT_D_0446_v1.com - input for geometry 37
VZ4_043_021_VSCHT_D_0447_v1.log - output for geometry 37
VZ4_043_021_VSCHT_D_0448_v1.com - input for geometry 38
VZ4_043_021_VSCHT_D_0449_v1.log - output for geometry 38
VZ4_043_021_VSCHT_D_0450_v1.com - input for geometry 39
VZ4_043_021_VSCHT_D_0451_v1.log - output for geometry 39
VZ4_043_021_VSCHT_D_0452_v1.com - input for geometry 4
VZ4_043_021_VSCHT_D_0453_v1.log - output for geometry 4
VZ4_043_021_VSCHT_D_0454_v1.com - input for geometry 40
VZ4_043_021_VSCHT_D_0455_v1.log - output for geometry 40
VZ4_043_021_VSCHT_D_0456_v1.com - input for geometry 41
VZ4_043_021_VSCHT_D_0457_v1.log - output for geometry 41
VZ4_043_021_VSCHT_D_0458_v1.com - input for geometry 42
VZ4_043_021_VSCHT_D_0459_v1.log - output for geometry 42
VZ4_043_021_VSCHT_D_0460_v1.com - input for geometry 43
VZ4_043_021_VSCHT_D_0461_v1.log - output for geometry 43
VZ4_043_021_VSCHT_D_0462_v1.com - input for geometry 44
VZ4_043_021_VSCHT_D_0463_v1.log - output for geometry 44
VZ4_043_021_VSCHT_D_0464_v1.com - input for geometry 45
VZ4_043_021_VSCHT_D_0465_v1.log - output for geometry 45
VZ4_043_021_VSCHT_D_0466_v1.com - input for geometry 46
VZ4_043_021_VSCHT_D_0467_v1.log - output for geometry 46
VZ4_043_021_VSCHT_D_0468_v1.com - input for geometry 47
VZ4_043_021_VSCHT_D_0469_v1.log - output for geometry 47
VZ4_043_021_VSCHT_D_0470_v1.com - input for geometry 48
VZ4_043_021_VSCHT_D_0471_v1.log - output for geometry 48
VZ4_043_021_VSCHT_D_0472_v1.com - input for geometry 49
VZ4_043_021_VSCHT_D_0473_v1.log - output for geometry 49
VZ4_043_021_VSCHT_D_0474_v1.com - input for geometry 5
VZ4_043_021_VSCHT_D_0475_v1.log - output for geometry 5
VZ4_043_021_VSCHT_D_0476_v1.com - input for geometry 50
VZ4_043_021_VSCHT_D_0477_v1.log - output for geometry 50
VZ4_043_021_VSCHT_D_0478_v1.com - input for geometry 51
VZ4_043_021_VSCHT_D_0479_v1.log - output for geometry 51
VZ4_043_021_VSCHT_D_0480_v1.com - input for geometry 52
VZ4_043_021_VSCHT_D_0481_v1.log - output for geometry 52
VZ4_043_021_VSCHT_D_0482_v1.com - input for geometry 53
VZ4_043_021_VSCHT_D_0483_v1.log - output for geometry 53
VZ4_043_021_VSCHT_D_0484_v1.com - input for geometry 54
VZ4_043_021_VSCHT_D_0485_v1.log - output for geometry 54
VZ4_043_021_VSCHT_D_0486_v1.com - input for geometry 55
VZ4_043_021_VSCHT_D_0487_v1.log - output for geometry 55
VZ4_043_021_VSCHT_D_0488_v1.com - input for geometry 56
VZ4_043_021_VSCHT_D_0489_v1.log - output for geometry 56
VZ4_043_021_VSCHT_D_0490_v1.com - input for geometry 57
VZ4_043_021_VSCHT_D_0491_v1.log - output for geometry 57
VZ4_043_021_VSCHT_D_0492_v1.com - input for geometry 58
VZ4_043_021_VSCHT_D_0493_v1.log - output for geometry 58
VZ4_043_021_VSCHT_D_0494_v1.com - input for geometry 59
VZ4_043_021_VSCHT_D_0495_v1.log - output for geometry 59
VZ4_043_021_VSCHT_D_0496_v1.com - input for geometry 6
VZ4_043_021_VSCHT_D_0497_v1.log - output for geometry 6
VZ4_043_021_VSCHT_D_0498_v1.com - input for geometry 60
VZ4_043_021_VSCHT_D_0499_v1.log - output for geometry 60
VZ4_043_021_VSCHT_D_0500_v1.com - input for geometry 61
VZ4_043_021_VSCHT_D_0501_v1.log - output for geometry 61
VZ4_043_021_VSCHT_D_0502_v1.com - input for geometry 62
VZ4_043_021_VSCHT_D_0503_v1.log - output for geometry 62
VZ4_043_021_VSCHT_D_0504_v1.com - input for geometry 63
VZ4_043_021_VSCHT_D_0505_v1.log - output for geometry 63
VZ4_043_021_VSCHT_D_0506_v1.com - input for geometry 64
VZ4_043_021_VSCHT_D_0507_v1.log - output for geometry 64
VZ4_043_021_VSCHT_D_0508_v1.com - input for geometry 65
VZ4_043_021_VSCHT_D_0509_v1.log - output for geometry 65
VZ4_043_021_VSCHT_D_0510_v1.com - input for geometry 66
VZ4_043_021_VSCHT_D_0511_v1.log - output for geometry 66
VZ4_043_021_VSCHT_D_0512_v1.com - input for geometry 67
VZ4_043_021_VSCHT_D_0513_v1.log - output for geometry 67
VZ4_043_021_VSCHT_D_0514_v1.com - input for geometry 68
VZ4_043_021_VSCHT_D_0515_v1.log - output for geometry 68
VZ4_043_021_VSCHT_D_0516_v1.com - input for geometry 69
VZ4_043_021_VSCHT_D_0517_v1.log - output for geometry 69
VZ4_043_021_VSCHT_D_0518_v1.com - input for geometry 7
VZ4_043_021_VSCHT_D_0519_v1.log - output for geometry 7
VZ4_043_021_VSCHT_D_0520_v1.com - input for geometry 70
VZ4_043_021_VSCHT_D_0521_v1.log - output for geometry 70
VZ4_043_021_VSCHT_D_0522_v1.com - input for geometry 71
VZ4_043_021_VSCHT_D_0523_v1.log - output for geometry 71
VZ4_043_021_VSCHT_D_0524_v1.com - input for geometry 72
VZ4_043_021_VSCHT_D_0525_v1.log - output for geometry 72
VZ4_043_021_VSCHT_D_0526_v1.com - input for geometry 73
VZ4_043_021_VSCHT_D_0527_v1.log - output for geometry 73
VZ4_043_021_VSCHT_D_0528_v1.com - input for geometry 74
VZ4_043_021_VSCHT_D_0529_v1.log - output for geometry 74
VZ4_043_021_VSCHT_D_0530_v1.com - input for geometry 75
VZ4_043_021_VSCHT_D_0531_v1.log - output for geometry 75
VZ4_043_021_VSCHT_D_0532_v1.com - input for geometry 76
VZ4_043_021_VSCHT_D_0533_v1.log - output for geometry 76
VZ4_043_021_VSCHT_D_0534_v1.com - input for geometry 77
VZ4_043_021_VSCHT_D_0535_v1.log - output for geometry 77
VZ4_043_021_VSCHT_D_0536_v1.com - input for geometry 78
VZ4_043_021_VSCHT_D_0537_v1.log - output for geometry 78
VZ4_043_021_VSCHT_D_0538_v1.com - input for geometry 79
VZ4_043_021_VSCHT_D_0539_v1.log - output for geometry 79
VZ4_043_021_VSCHT_D_0540_v1.com - input for geometry 8
VZ4_043_021_VSCHT_D_0541_v1.log - output for geometry 8
VZ4_043_021_VSCHT_D_0542_v1.com - input for geometry 80
VZ4_043_021_VSCHT_D_0543_v1.log - output for geometry 80
VZ4_043_021_VSCHT_D_0544_v1.com - input for geometry 81
VZ4_043_021_VSCHT_D_0545_v1.log - output for geometry 81
VZ4_043_021_VSCHT_D_0546_v1.com - input for geometry 82
VZ4_043_021_VSCHT_D_0547_v1.log - output for geometry 82
VZ4_043_021_VSCHT_D_0548_v1.com - input for geometry 83
VZ4_043_021_VSCHT_D_0549_v1.log - output for geometry 83
VZ4_043_021_VSCHT_D_0550_v1.com - input for geometry 84
VZ4_043_021_VSCHT_D_0551_v1.log - output for geometry 84
VZ4_043_021_VSCHT_D_0552_v1.com - input for geometry 85
VZ4_043_021_VSCHT_D_0553_v1.log - output for geometry 85
VZ4_043_021_VSCHT_D_0554_v1.com - input for geometry 86
VZ4_043_021_VSCHT_D_0555_v1.log - output for geometry 86
VZ4_043_021_VSCHT_D_0556_v1.com - input for geometry 87
VZ4_043_021_VSCHT_D_0557_v1.log - output for geometry 87
VZ4_043_021_VSCHT_D_0558_v1.com - input for geometry 88
VZ4_043_021_VSCHT_D_0559_v1.log - output for geometry 88
VZ4_043_021_VSCHT_D_0560_v1.com - input for geometry 89
VZ4_043_021_VSCHT_D_0561_v1.log - output for geometry 89
VZ4_043_021_VSCHT_D_0562_v1.com - input for geometry 9
VZ4_043_021_VSCHT_D_0563_v1.log - output for geometry 9
VZ4_043_021_VSCHT_D_0564_v1.com - input for geometry 90
VZ4_043_021_VSCHT_D_0565_v1.log - output for geometry 90
VZ4_043_021_VSCHT_D_0566_v1.com - input for geometry 91
VZ4_043_021_VSCHT_D_0567_v1.log - output for geometry 91
VZ4_043_021_VSCHT_D_0568_v1.com - input for geometry 92
VZ4_043_021_VSCHT_D_0569_v1.log - output for geometry 92
VZ4_043_021_VSCHT_D_0570_v1.com - input for geometry 93
VZ4_043_021_VSCHT_D_0571_v1.log - output for geometry 93
VZ4_043_021_VSCHT_D_0572_v1.com - input for geometry 94
VZ4_043_021_VSCHT_D_0573_v1.log - output for geometry 94
VZ4_043_021_VSCHT_D_0574_v1.com - input for geometry 95
VZ4_043_021_VSCHT_D_0575_v1.log - output for geometry 95
VZ4_043_021_VSCHT_D_0576_v1.com - input for geometry 96
VZ4_043_021_VSCHT_D_0577_v1.log - output for geometry 96
VZ4_043_021_VSCHT_D_0578_v1.com - input for geometry 97
VZ4_043_021_VSCHT_D_0579_v1.log - output for geometry 97
VZ4_043_021_VSCHT_D_0580_v1.com - input for geometry 98
VZ4_043_021_VSCHT_D_0581_v1.log - output for geometry 98
VZ4_043_021_VSCHT_D_0582_v1.com - input for geometry 99
VZ4_043_021_VSCHT_D_0583_v1.log - output for geometry 99

* EDA XMS-CASPT2 calculation in BAGEL along geodesic, singlet states
VZ4_043_021_VSCHT_D_0584_v1.json - input for geometry 1
VZ4_043_021_VSCHT_D_0585_v1.out - output for geometry 1
VZ4_043_021_VSCHT_D_0586_v1.json - input for geometry 10
VZ4_043_021_VSCHT_D_0587_v1.out - output for geometry 10
VZ4_043_021_VSCHT_D_0588_v1.json - input for geometry 11
VZ4_043_021_VSCHT_D_0589_v1.out - output for geometry 11
VZ4_043_021_VSCHT_D_0590_v1.json - input for geometry 12
VZ4_043_021_VSCHT_D_0591_v1.out - output for geometry 12
VZ4_043_021_VSCHT_D_0592_v1.json - input for geometry 13
VZ4_043_021_VSCHT_D_0593_v1.out - output for geometry 13
VZ4_043_021_VSCHT_D_0594_v1.json - input for geometry 14
VZ4_043_021_VSCHT_D_0595_v1.out - output for geometry 14
VZ4_043_021_VSCHT_D_0596_v1.json - input for geometry 15
VZ4_043_021_VSCHT_D_0597_v1.out - output for geometry 15
VZ4_043_021_VSCHT_D_0598_v1.json - input for geometry 16
VZ4_043_021_VSCHT_D_0599_v1.out - output for geometry 16
VZ4_043_021_VSCHT_D_0600_v1.json - input for geometry 17
VZ4_043_021_VSCHT_D_0601_v1.out - output for geometry 17
VZ4_043_021_VSCHT_D_0602_v1.json - input for geometry 18
VZ4_043_021_VSCHT_D_0603_v1.out - output for geometry 18
VZ4_043_021_VSCHT_D_0604_v1.json - input for geometry 19
VZ4_043_021_VSCHT_D_0605_v1.out - output for geometry 19
VZ4_043_021_VSCHT_D_0606_v1.json - input for geometry 2
VZ4_043_021_VSCHT_D_0607_v1.out - output for geometry 2
VZ4_043_021_VSCHT_D_0608_v1.json - input for geometry 20
VZ4_043_021_VSCHT_D_0609_v1.out - output for geometry 20
VZ4_043_021_VSCHT_D_0610_v1.json - input for geometry 21
VZ4_043_021_VSCHT_D_0611_v1.out - output for geometry 21
VZ4_043_021_VSCHT_D_0612_v1.json - input for geometry 22
VZ4_043_021_VSCHT_D_0613_v1.out - output for geometry 22
VZ4_043_021_VSCHT_D_0614_v1.json - input for geometry 23
VZ4_043_021_VSCHT_D_0615_v1.out - output for geometry 23
VZ4_043_021_VSCHT_D_0616_v1.json - input for geometry 24
VZ4_043_021_VSCHT_D_0617_v1.out - output for geometry 24
VZ4_043_021_VSCHT_D_0618_v1.json - input for geometry 25
VZ4_043_021_VSCHT_D_0619_v1.out - output for geometry 25
VZ4_043_021_VSCHT_D_0620_v1.json - input for geometry 26
VZ4_043_021_VSCHT_D_0621_v1.out - output for geometry 26
VZ4_043_021_VSCHT_D_0622_v1.json - input for geometry 27
VZ4_043_021_VSCHT_D_0623_v1.out - output for geometry 27
VZ4_043_021_VSCHT_D_0624_v1.json - input for geometry 28
VZ4_043_021_VSCHT_D_0625_v1.out - output for geometry 28
VZ4_043_021_VSCHT_D_0626_v1.json - input for geometry 29
VZ4_043_021_VSCHT_D_0627_v1.out - output for geometry 29
VZ4_043_021_VSCHT_D_0628_v1.json - input for geometry 3
VZ4_043_021_VSCHT_D_0629_v1.out - output for geometry 3
VZ4_043_021_VSCHT_D_0630_v1.json - input for geometry 30
VZ4_043_021_VSCHT_D_0631_v1.out - output for geometry 30
VZ4_043_021_VSCHT_D_0632_v1.json - input for geometry 4
VZ4_043_021_VSCHT_D_0633_v1.out - output for geometry 4
VZ4_043_021_VSCHT_D_0634_v1.json - input for geometry 5
VZ4_043_021_VSCHT_D_0635_v1.out - output for geometry 5
VZ4_043_021_VSCHT_D_0636_v1.json - input for geometry 6
VZ4_043_021_VSCHT_D_0637_v1.out - output for geometry 6
VZ4_043_021_VSCHT_D_0638_v1.json - input for geometry 7
VZ4_043_021_VSCHT_D_0639_v1.out - output for geometry 7
VZ4_043_021_VSCHT_D_0640_v1.json - input for geometry 8
VZ4_043_021_VSCHT_D_0641_v1.out - output for geometry 8
VZ4_043_021_VSCHT_D_0642_v1.json - input for geometry 9
VZ4_043_021_VSCHT_D_0643_v1.out - output for geometry 9
VZ4_043_021_VSCHT_D_0644_v1.archive – orbital guess

* EDA XMS-CASPT2 calculation in BAGEL along geodesic, triplet states
VZ4_043_021_VSCHT_D_0645_v1.json - input for geometry 1
VZ4_043_021_VSCHT_D_0646_v1.out - output for geometry 1
VZ4_043_021_VSCHT_D_0647_v1.json - input for geometry 10
VZ4_043_021_VSCHT_D_0648_v1.out - output for geometry 10
VZ4_043_021_VSCHT_D_0649_v1.json - input for geometry 11
VZ4_043_021_VSCHT_D_0650_v1.out - output for geometry 11
VZ4_043_021_VSCHT_D_0651_v1.json - input for geometry 12
VZ4_043_021_VSCHT_D_0652_v1.out - output for geometry 12
VZ4_043_021_VSCHT_D_0653_v1.json - input for geometry 13
VZ4_043_021_VSCHT_D_0654_v1.out - output for geometry 13
VZ4_043_021_VSCHT_D_0655_v1.json - input for geometry 14
VZ4_043_021_VSCHT_D_0656_v1.out - output for geometry 14
VZ4_043_021_VSCHT_D_0657_v1.json - input for geometry 15
VZ4_043_021_VSCHT_D_0658_v1.out - output for geometry 15
VZ4_043_021_VSCHT_D_0659_v1.json - input for geometry 16
VZ4_043_021_VSCHT_D_0660_v1.out - output for geometry 16
VZ4_043_021_VSCHT_D_0661_v1.json - input for geometry 17
VZ4_043_021_VSCHT_D_0662_v1.out - output for geometry 17
VZ4_043_021_VSCHT_D_0663_v1.json - input for geometry 18
VZ4_043_021_VSCHT_D_0664_v1.out - output for geometry 18
VZ4_043_021_VSCHT_D_0665_v1.json - input for geometry 19
VZ4_043_021_VSCHT_D_0666_v1.out - output for geometry 19
VZ4_043_021_VSCHT_D_0667_v1.json - input for geometry 2
VZ4_043_021_VSCHT_D_0668_v1.out - output for geometry 2
VZ4_043_021_VSCHT_D_0669_v1.json - input for geometry 20
VZ4_043_021_VSCHT_D_0670_v1.out - output for geometry 20
VZ4_043_021_VSCHT_D_0671_v1.json - input for geometry 21
VZ4_043_021_VSCHT_D_0672_v1.out - output for geometry 21
VZ4_043_021_VSCHT_D_0673_v1.json - input for geometry 22
VZ4_043_021_VSCHT_D_0674_v1.out - output for geometry 22
VZ4_043_021_VSCHT_D_0675_v1.json - input for geometry 23
VZ4_043_021_VSCHT_D_0676_v1.out - output for geometry 23
VZ4_043_021_VSCHT_D_0677_v1.json - input for geometry 24
VZ4_043_021_VSCHT_D_0678_v1.out - output for geometry 24
VZ4_043_021_VSCHT_D_0679_v1.json - input for geometry 25
VZ4_043_021_VSCHT_D_0680_v1.out - output for geometry 25
VZ4_043_021_VSCHT_D_0681_v1.json - input for geometry 26
VZ4_043_021_VSCHT_D_0682_v1.out - output for geometry 26
VZ4_043_021_VSCHT_D_0683_v1.json - input for geometry 27
VZ4_043_021_VSCHT_D_0684_v1.out - output for geometry 27
VZ4_043_021_VSCHT_D_0685_v1.json - input for geometry 28
VZ4_043_021_VSCHT_D_0686_v1.out - output for geometry 28
VZ4_043_021_VSCHT_D_0687_v1.json - input for geometry 29
VZ4_043_021_VSCHT_D_0688_v1.out - output for geometry 29
VZ4_043_021_VSCHT_D_0689_v1.json - input for geometry 3
VZ4_043_021_VSCHT_D_0690_v1.out - output for geometry 3
VZ4_043_021_VSCHT_D_0691_v1.json - input for geometry 30
VZ4_043_021_VSCHT_D_0692_v1.out - output for geometry 30
VZ4_043_021_VSCHT_D_0693_v1.json - input for geometry 4
VZ4_043_021_VSCHT_D_0694_v1.out - output for geometry 4
VZ4_043_021_VSCHT_D_0695_v1.json - input for geometry 5
VZ4_043_021_VSCHT_D_0696_v1.out - output for geometry 5
VZ4_043_021_VSCHT_D_0697_v1.json - input for geometry 6
VZ4_043_021_VSCHT_D_0698_v1.out - output for geometry 6
VZ4_043_021_VSCHT_D_0699_v1.json - input for geometry 7
VZ4_043_021_VSCHT_D_0700_v1.out - output for geometry 7
VZ4_043_021_VSCHT_D_0701_v1.json - input for geometry 8
VZ4_043_021_VSCHT_D_0702_v1.out - output for geometry 8
VZ4_043_021_VSCHT_D_0703_v1.json - input for geometry 9
VZ4_043_021_VSCHT_D_0704_v1.out - output for geometry 9
VZ4_043_021_VSCHT_D_0705_v1.archive – orbital guess

* EDA MRSF-TDDFT/BH&HLYP calculation in OpenQP along geodesic, singlet states
VZ4_043_021_VSCHT_D_0706_v1.xyz - geometry 1
VZ4_043_021_VSCHT_D_0707_v1.xyz - geometry 10
VZ4_043_021_VSCHT_D_0708_v1.xyz - geometry 100
VZ4_043_021_VSCHT_D_0709_v1.xyz - geometry 11
VZ4_043_021_VSCHT_D_0710_v1.xyz - geometry 12
VZ4_043_021_VSCHT_D_0711_v1.xyz - geometry 13
VZ4_043_021_VSCHT_D_0712_v1.xyz - geometry 14
VZ4_043_021_VSCHT_D_0713_v1.xyz - geometry 15
VZ4_043_021_VSCHT_D_0714_v1.xyz - geometry 16
VZ4_043_021_VSCHT_D_0715_v1.xyz - geometry 17
VZ4_043_021_VSCHT_D_0716_v1.xyz - geometry 18
VZ4_043_021_VSCHT_D_0717_v1.xyz - geometry 19
VZ4_043_021_VSCHT_D_0718_v1.xyz - geometry 2
VZ4_043_021_VSCHT_D_0719_v1.xyz - geometry 20
VZ4_043_021_VSCHT_D_0720_v1.xyz - geometry 21
VZ4_043_021_VSCHT_D_0721_v1.xyz - geometry 22
VZ4_043_021_VSCHT_D_0722_v1.xyz - geometry 23
VZ4_043_021_VSCHT_D_0723_v1.xyz - geometry 24
VZ4_043_021_VSCHT_D_0724_v1.xyz - geometry 25
VZ4_043_021_VSCHT_D_0725_v1.xyz - geometry 26
VZ4_043_021_VSCHT_D_0726_v1.xyz - geometry 27
VZ4_043_021_VSCHT_D_0727_v1.xyz - geometry 28
VZ4_043_021_VSCHT_D_0728_v1.xyz - geometry 29
VZ4_043_021_VSCHT_D_0729_v1.xyz - geometry 3
VZ4_043_021_VSCHT_D_0730_v1.xyz - geometry 30
VZ4_043_021_VSCHT_D_0731_v1.xyz - geometry 31
VZ4_043_021_VSCHT_D_0732_v1.xyz - geometry 32
VZ4_043_021_VSCHT_D_0733_v1.xyz - geometry 33
VZ4_043_021_VSCHT_D_0734_v1.xyz - geometry 34
VZ4_043_021_VSCHT_D_0735_v1.xyz - geometry 35
VZ4_043_021_VSCHT_D_0736_v1.xyz - geometry 36
VZ4_043_021_VSCHT_D_0737_v1.xyz - geometry 37
VZ4_043_021_VSCHT_D_0738_v1.xyz - geometry 38
VZ4_043_021_VSCHT_D_0739_v1.xyz - geometry 39
VZ4_043_021_VSCHT_D_0740_v1.xyz - geometry 4
VZ4_043_021_VSCHT_D_0741_v1.xyz - geometry 40
VZ4_043_021_VSCHT_D_0742_v1.xyz - geometry 41
VZ4_043_021_VSCHT_D_0743_v1.xyz - geometry 42
VZ4_043_021_VSCHT_D_0744_v1.xyz - geometry 43
VZ4_043_021_VSCHT_D_0745_v1.xyz - geometry 44
VZ4_043_021_VSCHT_D_0746_v1.xyz - geometry 45
VZ4_043_021_VSCHT_D_0747_v1.xyz - geometry 46
VZ4_043_021_VSCHT_D_0748_v1.xyz - geometry 47
VZ4_043_021_VSCHT_D_0749_v1.xyz - geometry 48
VZ4_043_021_VSCHT_D_0750_v1.xyz - geometry 49
VZ4_043_021_VSCHT_D_0751_v1.xyz - geometry 5
VZ4_043_021_VSCHT_D_0752_v1.xyz - geometry 50
VZ4_043_021_VSCHT_D_0753_v1.xyz - geometry 51
VZ4_043_021_VSCHT_D_0754_v1.xyz - geometry 52
VZ4_043_021_VSCHT_D_0755_v1.xyz - geometry 53
VZ4_043_021_VSCHT_D_0756_v1.xyz - geometry 54
VZ4_043_021_VSCHT_D_0757_v1.xyz - geometry 55
VZ4_043_021_VSCHT_D_0758_v1.xyz - geometry 56
VZ4_043_021_VSCHT_D_0759_v1.xyz - geometry 57
VZ4_043_021_VSCHT_D_0760_v1.xyz - geometry 58
VZ4_043_021_VSCHT_D_0761_v1.xyz - geometry 59
VZ4_043_021_VSCHT_D_0762_v1.xyz - geometry 6
VZ4_043_021_VSCHT_D_0763_v1.xyz - geometry 60
VZ4_043_021_VSCHT_D_0764_v1.xyz - geometry 61
VZ4_043_021_VSCHT_D_0765_v1.xyz - geometry 62
VZ4_043_021_VSCHT_D_0766_v1.xyz - geometry 63
VZ4_043_021_VSCHT_D_0767_v1.xyz - geometry 64
VZ4_043_021_VSCHT_D_0768_v1.xyz - geometry 65
VZ4_043_021_VSCHT_D_0769_v1.xyz - geometry 66
VZ4_043_021_VSCHT_D_0770_v1.xyz - geometry 67
VZ4_043_021_VSCHT_D_0771_v1.xyz - geometry 68
VZ4_043_021_VSCHT_D_0772_v1.xyz - geometry 69
VZ4_043_021_VSCHT_D_0773_v1.xyz - geometry 7
VZ4_043_021_VSCHT_D_0774_v1.xyz - geometry 70
VZ4_043_021_VSCHT_D_0775_v1.xyz - geometry 71
VZ4_043_021_VSCHT_D_0776_v1.xyz - geometry 72
VZ4_043_021_VSCHT_D_0777_v1.xyz - geometry 73
VZ4_043_021_VSCHT_D_0778_v1.xyz - geometry 74
VZ4_043_021_VSCHT_D_0779_v1.xyz - geometry 75
VZ4_043_021_VSCHT_D_0780_v1.xyz - geometry 76
VZ4_043_021_VSCHT_D_0781_v1.xyz - geometry 77
VZ4_043_021_VSCHT_D_0782_v1.xyz - geometry 78
VZ4_043_021_VSCHT_D_0783_v1.xyz - geometry 79
VZ4_043_021_VSCHT_D_0784_v1.xyz - geometry 8
VZ4_043_021_VSCHT_D_0785_v1.xyz - geometry 80
VZ4_043_021_VSCHT_D_0786_v1.xyz - geometry 81
VZ4_043_021_VSCHT_D_0787_v1.xyz - geometry 82
VZ4_043_021_VSCHT_D_0788_v1.xyz - geometry 83
VZ4_043_021_VSCHT_D_0789_v1.xyz - geometry 84
VZ4_043_021_VSCHT_D_0790_v1.xyz - geometry 85
VZ4_043_021_VSCHT_D_0791_v1.xyz - geometry 86
VZ4_043_021_VSCHT_D_0792_v1.xyz - geometry 87
VZ4_043_021_VSCHT_D_0793_v1.xyz - geometry 88
VZ4_043_021_VSCHT_D_0794_v1.xyz - geometry 89
VZ4_043_021_VSCHT_D_0795_v1.xyz - geometry 9
VZ4_043_021_VSCHT_D_0796_v1.xyz - geometry 90
VZ4_043_021_VSCHT_D_0797_v1.xyz - geometry 91
VZ4_043_021_VSCHT_D_0798_v1.xyz - geometry 92
VZ4_043_021_VSCHT_D_0799_v1.xyz - geometry 93
VZ4_043_021_VSCHT_D_0800_v1.xyz - geometry 94
VZ4_043_021_VSCHT_D_0801_v1.xyz - geometry 95
VZ4_043_021_VSCHT_D_0802_v1.xyz - geometry 96
VZ4_043_021_VSCHT_D_0803_v1.xyz - geometry 97
VZ4_043_021_VSCHT_D_0804_v1.xyz - geometry 98
VZ4_043_021_VSCHT_D_0805_v1.xyz - geometry 99
VZ4_043_021_VSCHT_D_0806_v1.inp - input for geometry 1
VZ4_043_021_VSCHT_D_0807_v1.log - output for geometry 1
VZ4_043_021_VSCHT_D_0808_v1.inp - input for geometry 10
VZ4_043_021_VSCHT_D_0809_v1.log - output for geometry 10
VZ4_043_021_VSCHT_D_0810_v1.inp - input for geometry 100
VZ4_043_021_VSCHT_D_0811_v1.log - output for geometry 100
VZ4_043_021_VSCHT_D_0812_v1.inp - input for geometry 11
VZ4_043_021_VSCHT_D_0813_v1.log - output for geometry 11
VZ4_043_021_VSCHT_D_0814_v1.inp - input for geometry 12
VZ4_043_021_VSCHT_D_0815_v1.log - output for geometry 12
VZ4_043_021_VSCHT_D_0816_v1.inp - input for geometry 13
VZ4_043_021_VSCHT_D_0817_v1.log - output for geometry 13
VZ4_043_021_VSCHT_D_0818_v1.inp - input for geometry 14
VZ4_043_021_VSCHT_D_0819_v1.log - output for geometry 14
VZ4_043_021_VSCHT_D_0820_v1.inp - input for geometry 15
VZ4_043_021_VSCHT_D_0821_v1.log - output for geometry 15
VZ4_043_021_VSCHT_D_0822_v1.inp - input for geometry 16
VZ4_043_021_VSCHT_D_0823_v1.log - output for geometry 16
VZ4_043_021_VSCHT_D_0824_v1.inp - input for geometry 17
VZ4_043_021_VSCHT_D_0825_v1.log - output for geometry 17
VZ4_043_021_VSCHT_D_0826_v1.inp - input for geometry 18
VZ4_043_021_VSCHT_D_0827_v1.log - output for geometry 18
VZ4_043_021_VSCHT_D_0828_v1.inp - input for geometry 19
VZ4_043_021_VSCHT_D_0829_v1.log - output for geometry 19
VZ4_043_021_VSCHT_D_0830_v1.inp - input for geometry 2
VZ4_043_021_VSCHT_D_0831_v1.log - output for geometry 2
VZ4_043_021_VSCHT_D_0832_v1.inp - input for geometry 20
VZ4_043_021_VSCHT_D_0833_v1.log - output for geometry 20
VZ4_043_021_VSCHT_D_0834_v1.inp - input for geometry 21
VZ4_043_021_VSCHT_D_0835_v1.log - output for geometry 21
VZ4_043_021_VSCHT_D_0836_v1.inp - input for geometry 22
VZ4_043_021_VSCHT_D_0837_v1.log - output for geometry 22
VZ4_043_021_VSCHT_D_0838_v1.inp - input for geometry 23
VZ4_043_021_VSCHT_D_0839_v1.log - output for geometry 23
VZ4_043_021_VSCHT_D_0840_v1.inp - input for geometry 24
VZ4_043_021_VSCHT_D_0841_v1.log - output for geometry 24
VZ4_043_021_VSCHT_D_0842_v1.inp - input for geometry 25
VZ4_043_021_VSCHT_D_0843_v1.log - output for geometry 25
VZ4_043_021_VSCHT_D_0844_v1.inp - input for geometry 26
VZ4_043_021_VSCHT_D_0845_v1.log - output for geometry 26
VZ4_043_021_VSCHT_D_0846_v1.inp - input for geometry 27
VZ4_043_021_VSCHT_D_0847_v1.log - output for geometry 27
VZ4_043_021_VSCHT_D_0848_v1.inp - input for geometry 28
VZ4_043_021_VSCHT_D_0849_v1.log - output for geometry 28
VZ4_043_021_VSCHT_D_0850_v1.inp - input for geometry 29
VZ4_043_021_VSCHT_D_0851_v1.log - output for geometry 29
VZ4_043_021_VSCHT_D_0852_v1.inp - input for geometry 3
VZ4_043_021_VSCHT_D_0853_v1.log - output for geometry 3
VZ4_043_021_VSCHT_D_0854_v1.inp - input for geometry 30
VZ4_043_021_VSCHT_D_0855_v1.log - output for geometry 30
VZ4_043_021_VSCHT_D_0856_v1.inp - input for geometry 31
VZ4_043_021_VSCHT_D_0857_v1.log - output for geometry 31
VZ4_043_021_VSCHT_D_0858_v1.inp - input for geometry 32
VZ4_043_021_VSCHT_D_0859_v1.log - output for geometry 32
VZ4_043_021_VSCHT_D_0860_v1.inp - input for geometry 33
VZ4_043_021_VSCHT_D_0861_v1.log - output for geometry 33
VZ4_043_021_VSCHT_D_0862_v1.inp - input for geometry 34
VZ4_043_021_VSCHT_D_0863_v1.log - output for geometry 34
VZ4_043_021_VSCHT_D_0864_v1.inp - input for geometry 35
VZ4_043_021_VSCHT_D_0865_v1.log - output for geometry 35
VZ4_043_021_VSCHT_D_0866_v1.inp - input for geometry 36
VZ4_043_021_VSCHT_D_0867_v1.log - output for geometry 36
VZ4_043_021_VSCHT_D_0868_v1.inp - input for geometry 37
VZ4_043_021_VSCHT_D_0869_v1.log - output for geometry 37
VZ4_043_021_VSCHT_D_0870_v1.inp - input for geometry 38
VZ4_043_021_VSCHT_D_0871_v1.log - output for geometry 38
VZ4_043_021_VSCHT_D_0872_v1.inp - input for geometry 39
VZ4_043_021_VSCHT_D_0873_v1.log - output for geometry 39
VZ4_043_021_VSCHT_D_0874_v1.inp - input for geometry 4
VZ4_043_021_VSCHT_D_0875_v1.log - output for geometry 4
VZ4_043_021_VSCHT_D_0876_v1.inp - input for geometry 40
VZ4_043_021_VSCHT_D_0877_v1.log - output for geometry 40
VZ4_043_021_VSCHT_D_0878_v1.inp - input for geometry 41
VZ4_043_021_VSCHT_D_0879_v1.log - output for geometry 41
VZ4_043_021_VSCHT_D_0880_v1.inp - input for geometry 42
VZ4_043_021_VSCHT_D_0881_v1.log - output for geometry 42
VZ4_043_021_VSCHT_D_0882_v1.inp - input for geometry 43
VZ4_043_021_VSCHT_D_0883_v1.log - output for geometry 43
VZ4_043_021_VSCHT_D_0884_v1.inp - input for geometry 44
VZ4_043_021_VSCHT_D_0885_v1.log - output for geometry 44
VZ4_043_021_VSCHT_D_0886_v1.inp - input for geometry 45
VZ4_043_021_VSCHT_D_0887_v1.log - output for geometry 45
VZ4_043_021_VSCHT_D_0888_v1.inp - input for geometry 46
VZ4_043_021_VSCHT_D_0889_v1.log - output for geometry 46
VZ4_043_021_VSCHT_D_0890_v1.inp - input for geometry 47
VZ4_043_021_VSCHT_D_0891_v1.log - output for geometry 47
VZ4_043_021_VSCHT_D_0892_v1.inp - input for geometry 48
VZ4_043_021_VSCHT_D_0893_v1.log - output for geometry 48
VZ4_043_021_VSCHT_D_0894_v1.inp - input for geometry 49
VZ4_043_021_VSCHT_D_0895_v1.log - output for geometry 49
VZ4_043_021_VSCHT_D_0896_v1.inp - input for geometry 5
VZ4_043_021_VSCHT_D_0897_v1.log - output for geometry 5
VZ4_043_021_VSCHT_D_0898_v1.inp - input for geometry 50
VZ4_043_021_VSCHT_D_0899_v1.log - output for geometry 50
VZ4_043_021_VSCHT_D_0900_v1.inp - input for geometry 51
VZ4_043_021_VSCHT_D_0901_v1.log - output for geometry 51
VZ4_043_021_VSCHT_D_0902_v1.inp - input for geometry 52
VZ4_043_021_VSCHT_D_0903_v1.log - output for geometry 52
VZ4_043_021_VSCHT_D_0904_v1.inp - input for geometry 53
VZ4_043_021_VSCHT_D_0905_v1.log - output for geometry 53
VZ4_043_021_VSCHT_D_0906_v1.inp - input for geometry 54
VZ4_043_021_VSCHT_D_0907_v1.log - output for geometry 54
VZ4_043_021_VSCHT_D_0908_v1.inp - input for geometry 55
VZ4_043_021_VSCHT_D_0909_v1.log - output for geometry 55
VZ4_043_021_VSCHT_D_0910_v1.inp - input for geometry 56
VZ4_043_021_VSCHT_D_0911_v1.log - output for geometry 56
VZ4_043_021_VSCHT_D_0912_v1.inp - input for geometry 57
VZ4_043_021_VSCHT_D_0913_v1.log - output for geometry 57
VZ4_043_021_VSCHT_D_0914_v1.inp - input for geometry 58
VZ4_043_021_VSCHT_D_0915_v1.log - output for geometry 58
VZ4_043_021_VSCHT_D_0916_v1.inp - input for geometry 59
VZ4_043_021_VSCHT_D_0917_v1.log - output for geometry 59
VZ4_043_021_VSCHT_D_0918_v1.inp - input for geometry 6
VZ4_043_021_VSCHT_D_0919_v1.log - output for geometry 6
VZ4_043_021_VSCHT_D_0920_v1.inp - input for geometry 60
VZ4_043_021_VSCHT_D_0921_v1.log - output for geometry 60
VZ4_043_021_VSCHT_D_0922_v1.inp - input for geometry 61
VZ4_043_021_VSCHT_D_0923_v1.log - output for geometry 61
VZ4_043_021_VSCHT_D_0924_v1.inp - input for geometry 62
VZ4_043_021_VSCHT_D_0925_v1.log - output for geometry 62
VZ4_043_021_VSCHT_D_0926_v1.inp - input for geometry 63
VZ4_043_021_VSCHT_D_0927_v1.log - output for geometry 63
VZ4_043_021_VSCHT_D_0928_v1.inp - input for geometry 64
VZ4_043_021_VSCHT_D_0929_v1.log - output for geometry 64
VZ4_043_021_VSCHT_D_0930_v1.inp - input for geometry 65
VZ4_043_021_VSCHT_D_0931_v1.log - output for geometry 65
VZ4_043_021_VSCHT_D_0932_v1.inp - input for geometry 66
VZ4_043_021_VSCHT_D_0933_v1.log - output for geometry 66
VZ4_043_021_VSCHT_D_0934_v1.inp - input for geometry 67
VZ4_043_021_VSCHT_D_0935_v1.log - output for geometry 67
VZ4_043_021_VSCHT_D_0936_v1.inp - input for geometry 68
VZ4_043_021_VSCHT_D_0937_v1.log - output for geometry 68
VZ4_043_021_VSCHT_D_0938_v1.inp - input for geometry 69
VZ4_043_021_VSCHT_D_0939_v1.log - output for geometry 69
VZ4_043_021_VSCHT_D_0940_v1.inp - input for geometry 7
VZ4_043_021_VSCHT_D_0941_v1.log - output for geometry 7
VZ4_043_021_VSCHT_D_0942_v1.inp - input for geometry 70
VZ4_043_021_VSCHT_D_0943_v1.log - output for geometry 70
VZ4_043_021_VSCHT_D_0944_v1.inp - input for geometry 71
VZ4_043_021_VSCHT_D_0945_v1.log - output for geometry 71
VZ4_043_021_VSCHT_D_0946_v1.inp - input for geometry 72
VZ4_043_021_VSCHT_D_0947_v1.log - output for geometry 72
VZ4_043_021_VSCHT_D_0948_v1.inp - input for geometry 73
VZ4_043_021_VSCHT_D_0949_v1.log - output for geometry 73
VZ4_043_021_VSCHT_D_0950_v1.inp - input for geometry 74
VZ4_043_021_VSCHT_D_0951_v1.log - output for geometry 74
VZ4_043_021_VSCHT_D_0952_v1.inp - input for geometry 75
VZ4_043_021_VSCHT_D_0953_v1.log - output for geometry 75
VZ4_043_021_VSCHT_D_0954_v1.inp - input for geometry 76
VZ4_043_021_VSCHT_D_0955_v1.log - output for geometry 76
VZ4_043_021_VSCHT_D_0956_v1.inp - input for geometry 77
VZ4_043_021_VSCHT_D_0957_v1.log - output for geometry 77
VZ4_043_021_VSCHT_D_0958_v1.inp - input for geometry 78
VZ4_043_021_VSCHT_D_0959_v1.log - output for geometry 78
VZ4_043_021_VSCHT_D_0960_v1.inp - input for geometry 79
VZ4_043_021_VSCHT_D_0961_v1.log - output for geometry 79
VZ4_043_021_VSCHT_D_0962_v1.inp - input for geometry 8
VZ4_043_021_VSCHT_D_0963_v1.log - output for geometry 8
VZ4_043_021_VSCHT_D_0964_v1.inp - input for geometry 80
VZ4_043_021_VSCHT_D_0965_v1.log - output for geometry 80
VZ4_043_021_VSCHT_D_0966_v1.inp - input for geometry 81
VZ4_043_021_VSCHT_D_0967_v1.log - output for geometry 81
VZ4_043_021_VSCHT_D_0968_v1.inp - input for geometry 82
VZ4_043_021_VSCHT_D_0969_v1.log - output for geometry 82
VZ4_043_021_VSCHT_D_0970_v1.inp - input for geometry 83
VZ4_043_021_VSCHT_D_0971_v1.log - output for geometry 83
VZ4_043_021_VSCHT_D_0972_v1.inp - input for geometry 84
VZ4_043_021_VSCHT_D_0973_v1.log - output for geometry 84
VZ4_043_021_VSCHT_D_0974_v1.inp - input for geometry 85
VZ4_043_021_VSCHT_D_0975_v1.log - output for geometry 85
VZ4_043_021_VSCHT_D_0976_v1.inp - input for geometry 86
VZ4_043_021_VSCHT_D_0977_v1.log - output for geometry 86
VZ4_043_021_VSCHT_D_0978_v1.inp - input for geometry 87
VZ4_043_021_VSCHT_D_0979_v1.log - output for geometry 87
VZ4_043_021_VSCHT_D_0980_v1.inp - input for geometry 88
VZ4_043_021_VSCHT_D_0981_v1.log - output for geometry 88
VZ4_043_021_VSCHT_D_0982_v1.inp - input for geometry 89
VZ4_043_021_VSCHT_D_0983_v1.log - output for geometry 89
VZ4_043_021_VSCHT_D_0984_v1.inp - input for geometry 9
VZ4_043_021_VSCHT_D_0985_v1.log - output for geometry 9
VZ4_043_021_VSCHT_D_0986_v1.inp - input for geometry 90
VZ4_043_021_VSCHT_D_0987_v1.log - output for geometry 90
VZ4_043_021_VSCHT_D_0988_v1.inp - input for geometry 91
VZ4_043_021_VSCHT_D_0989_v1.log - output for geometry 91
VZ4_043_021_VSCHT_D_0990_v1.inp - input for geometry 92
VZ4_043_021_VSCHT_D_0991_v1.log - output for geometry 92
VZ4_043_021_VSCHT_D_0992_v1.inp - input for geometry 93
VZ4_043_021_VSCHT_D_0993_v1.log - output for geometry 93
VZ4_043_021_VSCHT_D_0994_v1.inp - input for geometry 94
VZ4_043_021_VSCHT_D_0995_v1.log - output for geometry 94
VZ4_043_021_VSCHT_D_0996_v1.inp - input for geometry 95
VZ4_043_021_VSCHT_D_0997_v1.log - output for geometry 95
VZ4_043_021_VSCHT_D_0998_v1.inp - input for geometry 96
VZ4_043_021_VSCHT_D_0999_v1.log - output for geometry 96
VZ4_043_021_VSCHT_D_1000_v1.inp - input for geometry 97
VZ4_043_021_VSCHT_D_1001_v1.log - output for geometry 97
VZ4_043_021_VSCHT_D_1002_v1.inp - input for geometry 98
VZ4_043_021_VSCHT_D_1003_v1.log - output for geometry 98
VZ4_043_021_VSCHT_D_1004_v1.inp - input for geometry 99
VZ4_043_021_VSCHT_D_1005_v1.log - output for geometry 99

* EDA MRSF-TDDFT/BH&HLYP calculation in OpenQP along geodesic, triplet states
VZ4_043_021_VSCHT_D_1006_v1.xyz - geometry 1
VZ4_043_021_VSCHT_D_1007_v1.xyz - geometry 10
VZ4_043_021_VSCHT_D_1008_v1.xyz - geometry 100
VZ4_043_021_VSCHT_D_1009_v1.xyz - geometry 11
VZ4_043_021_VSCHT_D_1010_v1.xyz - geometry 12
VZ4_043_021_VSCHT_D_1011_v1.xyz - geometry 13
VZ4_043_021_VSCHT_D_1012_v1.xyz - geometry 14
VZ4_043_021_VSCHT_D_1013_v1.xyz - geometry 15
VZ4_043_021_VSCHT_D_1014_v1.xyz - geometry 16
VZ4_043_021_VSCHT_D_1015_v1.xyz - geometry 17
VZ4_043_021_VSCHT_D_1016_v1.xyz - geometry 18
VZ4_043_021_VSCHT_D_1017_v1.xyz - geometry 19
VZ4_043_021_VSCHT_D_1018_v1.xyz - geometry 2
VZ4_043_021_VSCHT_D_1019_v1.xyz - geometry 20
VZ4_043_021_VSCHT_D_1020_v1.xyz - geometry 21
VZ4_043_021_VSCHT_D_1021_v1.xyz - geometry 22
VZ4_043_021_VSCHT_D_1022_v1.xyz - geometry 23
VZ4_043_021_VSCHT_D_1023_v1.xyz - geometry 24
VZ4_043_021_VSCHT_D_1024_v1.xyz - geometry 25
VZ4_043_021_VSCHT_D_1025_v1.xyz - geometry 26
VZ4_043_021_VSCHT_D_1026_v1.xyz - geometry 27
VZ4_043_021_VSCHT_D_1027_v1.xyz - geometry 28
VZ4_043_021_VSCHT_D_1028_v1.xyz - geometry 29
VZ4_043_021_VSCHT_D_1029_v1.xyz - geometry 3
VZ4_043_021_VSCHT_D_1030_v1.xyz - geometry 30
VZ4_043_021_VSCHT_D_1031_v1.xyz - geometry 31
VZ4_043_021_VSCHT_D_1032_v1.xyz - geometry 32
VZ4_043_021_VSCHT_D_1033_v1.xyz - geometry 33
VZ4_043_021_VSCHT_D_1034_v1.xyz - geometry 34
VZ4_043_021_VSCHT_D_1035_v1.xyz - geometry 35
VZ4_043_021_VSCHT_D_1036_v1.xyz - geometry 36
VZ4_043_021_VSCHT_D_1037_v1.xyz - geometry 37
VZ4_043_021_VSCHT_D_1038_v1.xyz - geometry 38
VZ4_043_021_VSCHT_D_1039_v1.xyz - geometry 39
VZ4_043_021_VSCHT_D_1040_v1.xyz - geometry 4
VZ4_043_021_VSCHT_D_1041_v1.xyz - geometry 40
VZ4_043_021_VSCHT_D_1042_v1.xyz - geometry 41
VZ4_043_021_VSCHT_D_1043_v1.xyz - geometry 42
VZ4_043_021_VSCHT_D_1044_v1.xyz - geometry 43
VZ4_043_021_VSCHT_D_1045_v1.xyz - geometry 44
VZ4_043_021_VSCHT_D_1046_v1.xyz - geometry 45
VZ4_043_021_VSCHT_D_1047_v1.xyz - geometry 46
VZ4_043_021_VSCHT_D_1048_v1.xyz - geometry 47
VZ4_043_021_VSCHT_D_1049_v1.xyz - geometry 48
VZ4_043_021_VSCHT_D_1050_v1.xyz - geometry 49
VZ4_043_021_VSCHT_D_1051_v1.xyz - geometry 5
VZ4_043_021_VSCHT_D_1052_v1.xyz - geometry 50
VZ4_043_021_VSCHT_D_1053_v1.xyz - geometry 51
VZ4_043_021_VSCHT_D_1054_v1.xyz - geometry 52
VZ4_043_021_VSCHT_D_1055_v1.xyz - geometry 53
VZ4_043_021_VSCHT_D_1056_v1.xyz - geometry 54
VZ4_043_021_VSCHT_D_1057_v1.xyz - geometry 55
VZ4_043_021_VSCHT_D_1058_v1.xyz - geometry 56
VZ4_043_021_VSCHT_D_1059_v1.xyz - geometry 57
VZ4_043_021_VSCHT_D_1060_v1.xyz - geometry 58
VZ4_043_021_VSCHT_D_1061_v1.xyz - geometry 59
VZ4_043_021_VSCHT_D_1062_v1.xyz - geometry 6
VZ4_043_021_VSCHT_D_1063_v1.xyz - geometry 60
VZ4_043_021_VSCHT_D_1064_v1.xyz - geometry 61
VZ4_043_021_VSCHT_D_1065_v1.xyz - geometry 62
VZ4_043_021_VSCHT_D_1066_v1.xyz - geometry 63
VZ4_043_021_VSCHT_D_1067_v1.xyz - geometry 64
VZ4_043_021_VSCHT_D_1068_v1.xyz - geometry 65
VZ4_043_021_VSCHT_D_1069_v1.xyz - geometry 66
VZ4_043_021_VSCHT_D_1070_v1.xyz - geometry 67
VZ4_043_021_VSCHT_D_1071_v1.xyz - geometry 68
VZ4_043_021_VSCHT_D_1072_v1.xyz - geometry 69
VZ4_043_021_VSCHT_D_1073_v1.xyz - geometry 7
VZ4_043_021_VSCHT_D_1074_v1.xyz - geometry 70
VZ4_043_021_VSCHT_D_1075_v1.xyz - geometry 71
VZ4_043_021_VSCHT_D_1076_v1.xyz - geometry 72
VZ4_043_021_VSCHT_D_1077_v1.xyz - geometry 73
VZ4_043_021_VSCHT_D_1078_v1.xyz - geometry 74
VZ4_043_021_VSCHT_D_1079_v1.xyz - geometry 75
VZ4_043_021_VSCHT_D_1080_v1.xyz - geometry 76
VZ4_043_021_VSCHT_D_1081_v1.xyz - geometry 77
VZ4_043_021_VSCHT_D_1082_v1.xyz - geometry 78
VZ4_043_021_VSCHT_D_1083_v1.xyz - geometry 79
VZ4_043_021_VSCHT_D_1084_v1.xyz - geometry 8
VZ4_043_021_VSCHT_D_1085_v1.xyz - geometry 80
VZ4_043_021_VSCHT_D_1086_v1.xyz - geometry 81
VZ4_043_021_VSCHT_D_1087_v1.xyz - geometry 82
VZ4_043_021_VSCHT_D_1088_v1.xyz - geometry 83
VZ4_043_021_VSCHT_D_1089_v1.xyz - geometry 84
VZ4_043_021_VSCHT_D_1090_v1.xyz - geometry 85
VZ4_043_021_VSCHT_D_1091_v1.xyz - geometry 86
VZ4_043_021_VSCHT_D_1092_v1.xyz - geometry 87
VZ4_043_021_VSCHT_D_1093_v1.xyz - geometry 88
VZ4_043_021_VSCHT_D_1094_v1.xyz - geometry 89
VZ4_043_021_VSCHT_D_1095_v1.xyz - geometry 9
VZ4_043_021_VSCHT_D_1096_v1.xyz - geometry 90
VZ4_043_021_VSCHT_D_1097_v1.xyz - geometry 91
VZ4_043_021_VSCHT_D_1098_v1.xyz - geometry 92
VZ4_043_021_VSCHT_D_1099_v1.xyz - geometry 93
VZ4_043_021_VSCHT_D_1100_v1.xyz - geometry 94
VZ4_043_021_VSCHT_D_1101_v1.xyz - geometry 95
VZ4_043_021_VSCHT_D_1102_v1.xyz - geometry 96
VZ4_043_021_VSCHT_D_1103_v1.xyz - geometry 97
VZ4_043_021_VSCHT_D_1104_v1.xyz - geometry 98
VZ4_043_021_VSCHT_D_1105_v1.xyz - geometry 99
VZ4_043_021_VSCHT_D_1106_v1.inp - input for geometry 1
VZ4_043_021_VSCHT_D_1107_v1.log - output for geometry 1
VZ4_043_021_VSCHT_D_1108_v1.inp - input for geometry 10
VZ4_043_021_VSCHT_D_1109_v1.log - output for geometry 10
VZ4_043_021_VSCHT_D_1110_v1.inp - input for geometry 100
VZ4_043_021_VSCHT_D_1111_v1.log - output for geometry 100
VZ4_043_021_VSCHT_D_1112_v1.inp - input for geometry 11
VZ4_043_021_VSCHT_D_1113_v1.log - output for geometry 11
VZ4_043_021_VSCHT_D_1114_v1.inp - input for geometry 12
VZ4_043_021_VSCHT_D_1115_v1.log - output for geometry 12
VZ4_043_021_VSCHT_D_1116_v1.inp - input for geometry 13
VZ4_043_021_VSCHT_D_1117_v1.log - output for geometry 13
VZ4_043_021_VSCHT_D_1118_v1.inp - input for geometry 14
VZ4_043_021_VSCHT_D_1119_v1.log - output for geometry 14
VZ4_043_021_VSCHT_D_1120_v1.inp - input for geometry 15
VZ4_043_021_VSCHT_D_1121_v1.log - output for geometry 15
VZ4_043_021_VSCHT_D_1122_v1.inp - input for geometry 16
VZ4_043_021_VSCHT_D_1123_v1.log - output for geometry 16
VZ4_043_021_VSCHT_D_1124_v1.inp - input for geometry 17
VZ4_043_021_VSCHT_D_1125_v1.log - output for geometry 17
VZ4_043_021_VSCHT_D_1126_v1.inp - input for geometry 18
VZ4_043_021_VSCHT_D_1127_v1.log - output for geometry 18
VZ4_043_021_VSCHT_D_1128_v1.inp - input for geometry 19
VZ4_043_021_VSCHT_D_1129_v1.log - output for geometry 19
VZ4_043_021_VSCHT_D_1130_v1.inp - input for geometry 2
VZ4_043_021_VSCHT_D_1131_v1.log - output for geometry 2
VZ4_043_021_VSCHT_D_1132_v1.inp - input for geometry 20
VZ4_043_021_VSCHT_D_1133_v1.log - output for geometry 20
VZ4_043_021_VSCHT_D_1134_v1.inp - input for geometry 21
VZ4_043_021_VSCHT_D_1135_v1.log - output for geometry 21
VZ4_043_021_VSCHT_D_1136_v1.inp - input for geometry 22
VZ4_043_021_VSCHT_D_1137_v1.log - output for geometry 22
VZ4_043_021_VSCHT_D_1138_v1.inp - input for geometry 23
VZ4_043_021_VSCHT_D_1139_v1.log - output for geometry 23
VZ4_043_021_VSCHT_D_1140_v1.inp - input for geometry 24
VZ4_043_021_VSCHT_D_1141_v1.log - output for geometry 24
VZ4_043_021_VSCHT_D_1142_v1.inp - input for geometry 25
VZ4_043_021_VSCHT_D_1143_v1.log - output for geometry 25
VZ4_043_021_VSCHT_D_1144_v1.inp - input for geometry 26
VZ4_043_021_VSCHT_D_1145_v1.log - output for geometry 26
VZ4_043_021_VSCHT_D_1146_v1.inp - input for geometry 27
VZ4_043_021_VSCHT_D_1147_v1.log - output for geometry 27
VZ4_043_021_VSCHT_D_1148_v1.inp - input for geometry 28
VZ4_043_021_VSCHT_D_1149_v1.log - output for geometry 28
VZ4_043_021_VSCHT_D_1150_v1.inp - input for geometry 29
VZ4_043_021_VSCHT_D_1151_v1.log - output for geometry 29
VZ4_043_021_VSCHT_D_1152_v1.inp - input for geometry 3
VZ4_043_021_VSCHT_D_1153_v1.log - output for geometry 3
VZ4_043_021_VSCHT_D_1154_v1.inp - input for geometry 30
VZ4_043_021_VSCHT_D_1155_v1.log - output for geometry 30
VZ4_043_021_VSCHT_D_1156_v1.inp - input for geometry 31
VZ4_043_021_VSCHT_D_1157_v1.log - output for geometry 31
VZ4_043_021_VSCHT_D_1158_v1.inp - input for geometry 32
VZ4_043_021_VSCHT_D_1159_v1.log - output for geometry 32
VZ4_043_021_VSCHT_D_1160_v1.inp - input for geometry 33
VZ4_043_021_VSCHT_D_1161_v1.log - output for geometry 33
VZ4_043_021_VSCHT_D_1162_v1.inp - input for geometry 34
VZ4_043_021_VSCHT_D_1163_v1.log - output for geometry 34
VZ4_043_021_VSCHT_D_1164_v1.inp - input for geometry 35
VZ4_043_021_VSCHT_D_1165_v1.log - output for geometry 35
VZ4_043_021_VSCHT_D_1166_v1.inp - input for geometry 36
VZ4_043_021_VSCHT_D_1167_v1.log - output for geometry 36
VZ4_043_021_VSCHT_D_1168_v1.inp - input for geometry 37
VZ4_043_021_VSCHT_D_1169_v1.log - output for geometry 37
VZ4_043_021_VSCHT_D_1170_v1.inp - input for geometry 38
VZ4_043_021_VSCHT_D_1171_v1.log - output for geometry 38
VZ4_043_021_VSCHT_D_1172_v1.inp - input for geometry 39
VZ4_043_021_VSCHT_D_1173_v1.log - output for geometry 39
VZ4_043_021_VSCHT_D_1174_v1.inp - input for geometry 4
VZ4_043_021_VSCHT_D_1175_v1.log - output for geometry 4
VZ4_043_021_VSCHT_D_1176_v1.inp - input for geometry 40
VZ4_043_021_VSCHT_D_1177_v1.log - output for geometry 40
VZ4_043_021_VSCHT_D_1178_v1.inp - input for geometry 41
VZ4_043_021_VSCHT_D_1179_v1.log - output for geometry 41
VZ4_043_021_VSCHT_D_1180_v1.inp - input for geometry 42
VZ4_043_021_VSCHT_D_1181_v1.log - output for geometry 42
VZ4_043_021_VSCHT_D_1182_v1.inp - input for geometry 43
VZ4_043_021_VSCHT_D_1183_v1.log - output for geometry 43
VZ4_043_021_VSCHT_D_1184_v1.inp - input for geometry 44
VZ4_043_021_VSCHT_D_1185_v1.log - output for geometry 44
VZ4_043_021_VSCHT_D_1186_v1.inp - input for geometry 45
VZ4_043_021_VSCHT_D_1187_v1.log - output for geometry 45
VZ4_043_021_VSCHT_D_1188_v1.inp - input for geometry 46
VZ4_043_021_VSCHT_D_1189_v1.log - output for geometry 46
VZ4_043_021_VSCHT_D_1190_v1.inp - input for geometry 47
VZ4_043_021_VSCHT_D_1191_v1.log - output for geometry 47
VZ4_043_021_VSCHT_D_1192_v1.inp - input for geometry 48
VZ4_043_021_VSCHT_D_1193_v1.log - output for geometry 48
VZ4_043_021_VSCHT_D_1194_v1.inp - input for geometry 49
VZ4_043_021_VSCHT_D_1195_v1.log - output for geometry 49
VZ4_043_021_VSCHT_D_1196_v1.inp - input for geometry 5
VZ4_043_021_VSCHT_D_1197_v1.log - output for geometry 5
VZ4_043_021_VSCHT_D_1198_v1.inp - input for geometry 50
VZ4_043_021_VSCHT_D_1199_v1.log - output for geometry 50
VZ4_043_021_VSCHT_D_1200_v1.inp - input for geometry 51
VZ4_043_021_VSCHT_D_1201_v1.log - output for geometry 51
VZ4_043_021_VSCHT_D_1202_v1.inp - input for geometry 52
VZ4_043_021_VSCHT_D_1203_v1.log - output for geometry 52
VZ4_043_021_VSCHT_D_1204_v1.inp - input for geometry 53
VZ4_043_021_VSCHT_D_1205_v1.log - output for geometry 53
VZ4_043_021_VSCHT_D_1206_v1.inp - input for geometry 54
VZ4_043_021_VSCHT_D_1207_v1.log - output for geometry 54
VZ4_043_021_VSCHT_D_1208_v1.inp - input for geometry 55
VZ4_043_021_VSCHT_D_1209_v1.log - output for geometry 55
VZ4_043_021_VSCHT_D_1210_v1.inp - input for geometry 56
VZ4_043_021_VSCHT_D_1211_v1.log - output for geometry 56
VZ4_043_021_VSCHT_D_1212_v1.inp - input for geometry 57
VZ4_043_021_VSCHT_D_1213_v1.log - output for geometry 57
VZ4_043_021_VSCHT_D_1214_v1.inp - input for geometry 58
VZ4_043_021_VSCHT_D_1215_v1.log - output for geometry 58
VZ4_043_021_VSCHT_D_1216_v1.inp - input for geometry 59
VZ4_043_021_VSCHT_D_1217_v1.log - output for geometry 59
VZ4_043_021_VSCHT_D_1218_v1.inp - input for geometry 6
VZ4_043_021_VSCHT_D_1219_v1.log - output for geometry 6
VZ4_043_021_VSCHT_D_1220_v1.inp - input for geometry 60
VZ4_043_021_VSCHT_D_1221_v1.log - output for geometry 60
VZ4_043_021_VSCHT_D_1222_v1.inp - input for geometry 61
VZ4_043_021_VSCHT_D_1223_v1.log - output for geometry 61
VZ4_043_021_VSCHT_D_1224_v1.inp - input for geometry 62
VZ4_043_021_VSCHT_D_1225_v1.log - output for geometry 62
VZ4_043_021_VSCHT_D_1226_v1.inp - input for geometry 63
VZ4_043_021_VSCHT_D_1227_v1.log - output for geometry 63
VZ4_043_021_VSCHT_D_1228_v1.inp - input for geometry 64
VZ4_043_021_VSCHT_D_1229_v1.log - output for geometry 64
VZ4_043_021_VSCHT_D_1230_v1.inp - input for geometry 65
VZ4_043_021_VSCHT_D_1231_v1.log - output for geometry 65
VZ4_043_021_VSCHT_D_1232_v1.inp - input for geometry 66
VZ4_043_021_VSCHT_D_1233_v1.log - output for geometry 66
VZ4_043_021_VSCHT_D_1234_v1.inp - input for geometry 67
VZ4_043_021_VSCHT_D_1235_v1.log - output for geometry 67
VZ4_043_021_VSCHT_D_1236_v1.inp - input for geometry 68
VZ4_043_021_VSCHT_D_1237_v1.log - output for geometry 68
VZ4_043_021_VSCHT_D_1238_v1.inp - input for geometry 69
VZ4_043_021_VSCHT_D_1239_v1.log - output for geometry 69
VZ4_043_021_VSCHT_D_1240_v1.inp - input for geometry 7
VZ4_043_021_VSCHT_D_1241_v1.log - output for geometry 7
VZ4_043_021_VSCHT_D_1242_v1.inp - input for geometry 70
VZ4_043_021_VSCHT_D_1243_v1.log - output for geometry 70
VZ4_043_021_VSCHT_D_1244_v1.inp - input for geometry 71
VZ4_043_021_VSCHT_D_1245_v1.log - output for geometry 71
VZ4_043_021_VSCHT_D_1246_v1.inp - input for geometry 72
VZ4_043_021_VSCHT_D_1247_v1.log - output for geometry 72
VZ4_043_021_VSCHT_D_1248_v1.inp - input for geometry 73
VZ4_043_021_VSCHT_D_1249_v1.log - output for geometry 73
VZ4_043_021_VSCHT_D_1250_v1.inp - input for geometry 74
VZ4_043_021_VSCHT_D_1251_v1.log - output for geometry 74
VZ4_043_021_VSCHT_D_1252_v1.inp - input for geometry 75
VZ4_043_021_VSCHT_D_1253_v1.log - output for geometry 75
VZ4_043_021_VSCHT_D_1254_v1.inp - input for geometry 76
VZ4_043_021_VSCHT_D_1255_v1.log - output for geometry 76
VZ4_043_021_VSCHT_D_1256_v1.inp - input for geometry 77
VZ4_043_021_VSCHT_D_1257_v1.log - output for geometry 77
VZ4_043_021_VSCHT_D_1258_v1.inp - input for geometry 78
VZ4_043_021_VSCHT_D_1259_v1.log - output for geometry 78
VZ4_043_021_VSCHT_D_1260_v1.inp - input for geometry 79
VZ4_043_021_VSCHT_D_1261_v1.log - output for geometry 79
VZ4_043_021_VSCHT_D_1262_v1.inp - input for geometry 8
VZ4_043_021_VSCHT_D_1263_v1.log - output for geometry 8
VZ4_043_021_VSCHT_D_1264_v1.inp - input for geometry 80
VZ4_043_021_VSCHT_D_1265_v1.log - output for geometry 80
VZ4_043_021_VSCHT_D_1266_v1.inp - input for geometry 81
VZ4_043_021_VSCHT_D_1267_v1.log - output for geometry 81
VZ4_043_021_VSCHT_D_1268_v1.inp - input for geometry 82
VZ4_043_021_VSCHT_D_1269_v1.log - output for geometry 82
VZ4_043_021_VSCHT_D_1270_v1.inp - input for geometry 83
VZ4_043_021_VSCHT_D_1271_v1.log - output for geometry 83
VZ4_043_021_VSCHT_D_1272_v1.inp - input for geometry 84
VZ4_043_021_VSCHT_D_1273_v1.log - output for geometry 84
VZ4_043_021_VSCHT_D_1274_v1.inp - input for geometry 85
VZ4_043_021_VSCHT_D_1275_v1.log - output for geometry 85
VZ4_043_021_VSCHT_D_1276_v1.inp - input for geometry 86
VZ4_043_021_VSCHT_D_1277_v1.log - output for geometry 86
VZ4_043_021_VSCHT_D_1278_v1.inp - input for geometry 87
VZ4_043_021_VSCHT_D_1279_v1.log - output for geometry 87
VZ4_043_021_VSCHT_D_1280_v1.inp - input for geometry 88
VZ4_043_021_VSCHT_D_1281_v1.log - output for geometry 88
VZ4_043_021_VSCHT_D_1282_v1.inp - input for geometry 89
VZ4_043_021_VSCHT_D_1283_v1.log - output for geometry 89
VZ4_043_021_VSCHT_D_1284_v1.inp - input for geometry 9
VZ4_043_021_VSCHT_D_1285_v1.log - output for geometry 9
VZ4_043_021_VSCHT_D_1286_v1.inp - input for geometry 90
VZ4_043_021_VSCHT_D_1287_v1.log - output for geometry 90
VZ4_043_021_VSCHT_D_1288_v1.inp - input for geometry 91
VZ4_043_021_VSCHT_D_1289_v1.log - output for geometry 91
VZ4_043_021_VSCHT_D_1290_v1.inp - input for geometry 92
VZ4_043_021_VSCHT_D_1291_v1.log - output for geometry 92
VZ4_043_021_VSCHT_D_1292_v1.inp - input for geometry 93
VZ4_043_021_VSCHT_D_1293_v1.log - output for geometry 93
VZ4_043_021_VSCHT_D_1294_v1.inp - input for geometry 94
VZ4_043_021_VSCHT_D_1295_v1.log - output for geometry 94
VZ4_043_021_VSCHT_D_1296_v1.inp - input for geometry 95
VZ4_043_021_VSCHT_D_1297_v1.log - output for geometry 95
VZ4_043_021_VSCHT_D_1298_v1.inp - input for geometry 96
VZ4_043_021_VSCHT_D_1299_v1.log - output for geometry 96
VZ4_043_021_VSCHT_D_1300_v1.inp - input for geometry 97
VZ4_043_021_VSCHT_D_1301_v1.log - output for geometry 97
VZ4_043_021_VSCHT_D_1302_v1.inp - input for geometry 98
VZ4_043_021_VSCHT_D_1303_v1.log - output for geometry 98
VZ4_043_021_VSCHT_D_1304_v1.inp - input for geometry 99
VZ4_043_021_VSCHT_D_1305_v1.log - output for geometry 99

* EDA MRSF-TDDFT/CAM-B3LYP calculation in OpenQP along geodesic, singlet states
VZ4_043_021_VSCHT_D_1306_v1.xyz - geometry 1
VZ4_043_021_VSCHT_D_1307_v1.xyz - geometry 10
VZ4_043_021_VSCHT_D_1308_v1.xyz - geometry 100
VZ4_043_021_VSCHT_D_1309_v1.xyz - geometry 11
VZ4_043_021_VSCHT_D_1310_v1.xyz - geometry 12
VZ4_043_021_VSCHT_D_1311_v1.xyz - geometry 13
VZ4_043_021_VSCHT_D_1312_v1.xyz - geometry 14
VZ4_043_021_VSCHT_D_1313_v1.xyz - geometry 15
VZ4_043_021_VSCHT_D_1314_v1.xyz - geometry 16
VZ4_043_021_VSCHT_D_1315_v1.xyz - geometry 17
VZ4_043_021_VSCHT_D_1316_v1.xyz - geometry 18
VZ4_043_021_VSCHT_D_1317_v1.xyz - geometry 19
VZ4_043_021_VSCHT_D_1318_v1.xyz - geometry 2
VZ4_043_021_VSCHT_D_1319_v1.xyz - geometry 20
VZ4_043_021_VSCHT_D_1320_v1.xyz - geometry 21
VZ4_043_021_VSCHT_D_1321_v1.xyz - geometry 22
VZ4_043_021_VSCHT_D_1322_v1.xyz - geometry 23
VZ4_043_021_VSCHT_D_1323_v1.xyz - geometry 24
VZ4_043_021_VSCHT_D_1324_v1.xyz - geometry 25
VZ4_043_021_VSCHT_D_1325_v1.xyz - geometry 26
VZ4_043_021_VSCHT_D_1326_v1.xyz - geometry 27
VZ4_043_021_VSCHT_D_1327_v1.xyz - geometry 28
VZ4_043_021_VSCHT_D_1328_v1.xyz - geometry 29
VZ4_043_021_VSCHT_D_1329_v1.xyz - geometry 3
VZ4_043_021_VSCHT_D_1330_v1.xyz - geometry 30
VZ4_043_021_VSCHT_D_1331_v1.xyz - geometry 31
VZ4_043_021_VSCHT_D_1332_v1.xyz - geometry 32
VZ4_043_021_VSCHT_D_1333_v1.xyz - geometry 33
VZ4_043_021_VSCHT_D_1334_v1.xyz - geometry 34
VZ4_043_021_VSCHT_D_1335_v1.xyz - geometry 35
VZ4_043_021_VSCHT_D_1336_v1.xyz - geometry 36
VZ4_043_021_VSCHT_D_1337_v1.xyz - geometry 37
VZ4_043_021_VSCHT_D_1338_v1.xyz - geometry 38
VZ4_043_021_VSCHT_D_1339_v1.xyz - geometry 39
VZ4_043_021_VSCHT_D_1340_v1.xyz - geometry 4
VZ4_043_021_VSCHT_D_1341_v1.xyz - geometry 40
VZ4_043_021_VSCHT_D_1342_v1.xyz - geometry 41
VZ4_043_021_VSCHT_D_1343_v1.xyz - geometry 42
VZ4_043_021_VSCHT_D_1344_v1.xyz - geometry 43
VZ4_043_021_VSCHT_D_1345_v1.xyz - geometry 44
VZ4_043_021_VSCHT_D_1346_v1.xyz - geometry 45
VZ4_043_021_VSCHT_D_1347_v1.xyz - geometry 46
VZ4_043_021_VSCHT_D_1348_v1.xyz - geometry 47
VZ4_043_021_VSCHT_D_1349_v1.xyz - geometry 48
VZ4_043_021_VSCHT_D_1350_v1.xyz - geometry 49
VZ4_043_021_VSCHT_D_1351_v1.xyz - geometry 5
VZ4_043_021_VSCHT_D_1352_v1.xyz - geometry 50
VZ4_043_021_VSCHT_D_1353_v1.xyz - geometry 51
VZ4_043_021_VSCHT_D_1354_v1.xyz - geometry 52
VZ4_043_021_VSCHT_D_1355_v1.xyz - geometry 53
VZ4_043_021_VSCHT_D_1356_v1.xyz - geometry 54
VZ4_043_021_VSCHT_D_1357_v1.xyz - geometry 55
VZ4_043_021_VSCHT_D_1358_v1.xyz - geometry 56
VZ4_043_021_VSCHT_D_1359_v1.xyz - geometry 57
VZ4_043_021_VSCHT_D_1360_v1.xyz - geometry 58
VZ4_043_021_VSCHT_D_1361_v1.xyz - geometry 59
VZ4_043_021_VSCHT_D_1362_v1.xyz - geometry 6
VZ4_043_021_VSCHT_D_1363_v1.xyz - geometry 60
VZ4_043_021_VSCHT_D_1364_v1.xyz - geometry 61
VZ4_043_021_VSCHT_D_1365_v1.xyz - geometry 62
VZ4_043_021_VSCHT_D_1366_v1.xyz - geometry 63
VZ4_043_021_VSCHT_D_1367_v1.xyz - geometry 64
VZ4_043_021_VSCHT_D_1368_v1.xyz - geometry 65
VZ4_043_021_VSCHT_D_1369_v1.xyz - geometry 66
VZ4_043_021_VSCHT_D_1370_v1.xyz - geometry 67
VZ4_043_021_VSCHT_D_1371_v1.xyz - geometry 68
VZ4_043_021_VSCHT_D_1372_v1.xyz - geometry 69
VZ4_043_021_VSCHT_D_1373_v1.xyz - geometry 7
VZ4_043_021_VSCHT_D_1374_v1.xyz - geometry 70
VZ4_043_021_VSCHT_D_1375_v1.xyz - geometry 71
VZ4_043_021_VSCHT_D_1376_v1.xyz - geometry 72
VZ4_043_021_VSCHT_D_1377_v1.xyz - geometry 73
VZ4_043_021_VSCHT_D_1378_v1.xyz - geometry 74
VZ4_043_021_VSCHT_D_1379_v1.xyz - geometry 75
VZ4_043_021_VSCHT_D_1380_v1.xyz - geometry 76
VZ4_043_021_VSCHT_D_1381_v1.xyz - geometry 77
VZ4_043_021_VSCHT_D_1382_v1.xyz - geometry 78
VZ4_043_021_VSCHT_D_1383_v1.xyz - geometry 79
VZ4_043_021_VSCHT_D_1384_v1.xyz - geometry 8
VZ4_043_021_VSCHT_D_1385_v1.xyz - geometry 80
VZ4_043_021_VSCHT_D_1386_v1.xyz - geometry 81
VZ4_043_021_VSCHT_D_1387_v1.xyz - geometry 82
VZ4_043_021_VSCHT_D_1388_v1.xyz - geometry 83
VZ4_043_021_VSCHT_D_1389_v1.xyz - geometry 84
VZ4_043_021_VSCHT_D_1390_v1.xyz - geometry 85
VZ4_043_021_VSCHT_D_1391_v1.xyz - geometry 86
VZ4_043_021_VSCHT_D_1392_v1.xyz - geometry 87
VZ4_043_021_VSCHT_D_1393_v1.xyz - geometry 88
VZ4_043_021_VSCHT_D_1394_v1.xyz - geometry 89
VZ4_043_021_VSCHT_D_1395_v1.xyz - geometry 9
VZ4_043_021_VSCHT_D_1396_v1.xyz - geometry 90
VZ4_043_021_VSCHT_D_1397_v1.xyz - geometry 91
VZ4_043_021_VSCHT_D_1398_v1.xyz - geometry 92
VZ4_043_021_VSCHT_D_1399_v1.xyz - geometry 93
VZ4_043_021_VSCHT_D_1400_v1.xyz - geometry 94
VZ4_043_021_VSCHT_D_1401_v1.xyz - geometry 95
VZ4_043_021_VSCHT_D_1402_v1.xyz - geometry 96
VZ4_043_021_VSCHT_D_1403_v1.xyz - geometry 97
VZ4_043_021_VSCHT_D_1404_v1.xyz - geometry 98
VZ4_043_021_VSCHT_D_1405_v1.xyz - geometry 99
VZ4_043_021_VSCHT_D_1406_v1.inp - input for geometry 1
VZ4_043_021_VSCHT_D_1407_v1.log - output for geometry 1
VZ4_043_021_VSCHT_D_1408_v1.inp - input for geometry 10
VZ4_043_021_VSCHT_D_1409_v1.log - output for geometry 10
VZ4_043_021_VSCHT_D_1410_v1.inp - input for geometry 100
VZ4_043_021_VSCHT_D_1411_v1.log - output for geometry 100
VZ4_043_021_VSCHT_D_1412_v1.inp - input for geometry 11
VZ4_043_021_VSCHT_D_1413_v1.log - output for geometry 11
VZ4_043_021_VSCHT_D_1414_v1.inp - input for geometry 12
VZ4_043_021_VSCHT_D_1415_v1.log - output for geometry 12
VZ4_043_021_VSCHT_D_1416_v1.inp - input for geometry 13
VZ4_043_021_VSCHT_D_1417_v1.log - output for geometry 13
VZ4_043_021_VSCHT_D_1418_v1.inp - input for geometry 14
VZ4_043_021_VSCHT_D_1419_v1.log - output for geometry 14
VZ4_043_021_VSCHT_D_1420_v1.inp - input for geometry 15
VZ4_043_021_VSCHT_D_1421_v1.log - output for geometry 15
VZ4_043_021_VSCHT_D_1422_v1.inp - input for geometry 16
VZ4_043_021_VSCHT_D_1423_v1.log - output for geometry 16
VZ4_043_021_VSCHT_D_1424_v1.inp - input for geometry 17
VZ4_043_021_VSCHT_D_1425_v1.log - output for geometry 17
VZ4_043_021_VSCHT_D_1426_v1.inp - input for geometry 18
VZ4_043_021_VSCHT_D_1427_v1.log - output for geometry 18
VZ4_043_021_VSCHT_D_1428_v1.inp - input for geometry 19
VZ4_043_021_VSCHT_D_1429_v1.log - output for geometry 19
VZ4_043_021_VSCHT_D_1430_v1.inp - input for geometry 2
VZ4_043_021_VSCHT_D_1431_v1.log - output for geometry 2
VZ4_043_021_VSCHT_D_1432_v1.inp - input for geometry 20
VZ4_043_021_VSCHT_D_1433_v1.log - output for geometry 20
VZ4_043_021_VSCHT_D_1434_v1.inp - input for geometry 21
VZ4_043_021_VSCHT_D_1435_v1.log - output for geometry 21
VZ4_043_021_VSCHT_D_1436_v1.inp - input for geometry 22
VZ4_043_021_VSCHT_D_1437_v1.log - output for geometry 22
VZ4_043_021_VSCHT_D_1438_v1.inp - input for geometry 23
VZ4_043_021_VSCHT_D_1439_v1.log - output for geometry 23
VZ4_043_021_VSCHT_D_1440_v1.inp - input for geometry 24
VZ4_043_021_VSCHT_D_1441_v1.log - output for geometry 24
VZ4_043_021_VSCHT_D_1442_v1.inp - input for geometry 25
VZ4_043_021_VSCHT_D_1443_v1.log - output for geometry 25
VZ4_043_021_VSCHT_D_1444_v1.inp - input for geometry 26
VZ4_043_021_VSCHT_D_1445_v1.log - output for geometry 26
VZ4_043_021_VSCHT_D_1446_v1.inp - input for geometry 27
VZ4_043_021_VSCHT_D_1447_v1.log - output for geometry 27
VZ4_043_021_VSCHT_D_1448_v1.inp - input for geometry 28
VZ4_043_021_VSCHT_D_1449_v1.log - output for geometry 28
VZ4_043_021_VSCHT_D_1450_v1.inp - input for geometry 29
VZ4_043_021_VSCHT_D_1451_v1.log - output for geometry 29
VZ4_043_021_VSCHT_D_1452_v1.inp - input for geometry 3
VZ4_043_021_VSCHT_D_1453_v1.log - output for geometry 3
VZ4_043_021_VSCHT_D_1454_v1.inp - input for geometry 30
VZ4_043_021_VSCHT_D_1455_v1.log - output for geometry 30
VZ4_043_021_VSCHT_D_1456_v1.inp - input for geometry 31
VZ4_043_021_VSCHT_D_1457_v1.log - output for geometry 31
VZ4_043_021_VSCHT_D_1458_v1.inp - input for geometry 32
VZ4_043_021_VSCHT_D_1459_v1.log - output for geometry 32
VZ4_043_021_VSCHT_D_1460_v1.inp - input for geometry 33
VZ4_043_021_VSCHT_D_1461_v1.log - output for geometry 33
VZ4_043_021_VSCHT_D_1462_v1.inp - input for geometry 34
VZ4_043_021_VSCHT_D_1463_v1.log - output for geometry 34
VZ4_043_021_VSCHT_D_1464_v1.inp - input for geometry 35
VZ4_043_021_VSCHT_D_1465_v1.log - output for geometry 35
VZ4_043_021_VSCHT_D_1466_v1.inp - input for geometry 36
VZ4_043_021_VSCHT_D_1467_v1.log - output for geometry 36
VZ4_043_021_VSCHT_D_1468_v1.inp - input for geometry 37
VZ4_043_021_VSCHT_D_1469_v1.log - output for geometry 37
VZ4_043_021_VSCHT_D_1470_v1.inp - input for geometry 38
VZ4_043_021_VSCHT_D_1471_v1.log - output for geometry 38
VZ4_043_021_VSCHT_D_1472_v1.inp - input for geometry 39
VZ4_043_021_VSCHT_D_1473_v1.log - output for geometry 39
VZ4_043_021_VSCHT_D_1474_v1.inp - input for geometry 4
VZ4_043_021_VSCHT_D_1475_v1.log - output for geometry 4
VZ4_043_021_VSCHT_D_1476_v1.inp - input for geometry 40
VZ4_043_021_VSCHT_D_1477_v1.log - output for geometry 40
VZ4_043_021_VSCHT_D_1478_v1.inp - input for geometry 41
VZ4_043_021_VSCHT_D_1479_v1.log - output for geometry 41
VZ4_043_021_VSCHT_D_1480_v1.inp - input for geometry 42
VZ4_043_021_VSCHT_D_1481_v1.log - output for geometry 42
VZ4_043_021_VSCHT_D_1482_v1.inp - input for geometry 43
VZ4_043_021_VSCHT_D_1483_v1.log - output for geometry 43
VZ4_043_021_VSCHT_D_1484_v1.inp - input for geometry 44
VZ4_043_021_VSCHT_D_1485_v1.log - output for geometry 44
VZ4_043_021_VSCHT_D_1486_v1.inp - input for geometry 45
VZ4_043_021_VSCHT_D_1487_v1.log - output for geometry 45
VZ4_043_021_VSCHT_D_1488_v1.inp - input for geometry 46
VZ4_043_021_VSCHT_D_1489_v1.log - output for geometry 46
VZ4_043_021_VSCHT_D_1490_v1.inp - input for geometry 47
VZ4_043_021_VSCHT_D_1491_v1.log - output for geometry 47
VZ4_043_021_VSCHT_D_1492_v1.inp - input for geometry 48
VZ4_043_021_VSCHT_D_1493_v1.log - output for geometry 48
VZ4_043_021_VSCHT_D_1494_v1.inp - input for geometry 49
VZ4_043_021_VSCHT_D_1495_v1.log - output for geometry 49
VZ4_043_021_VSCHT_D_1496_v1.inp - input for geometry 5
VZ4_043_021_VSCHT_D_1497_v1.log - output for geometry 5
VZ4_043_021_VSCHT_D_1498_v1.inp - input for geometry 50
VZ4_043_021_VSCHT_D_1499_v1.log - output for geometry 50
VZ4_043_021_VSCHT_D_1500_v1.inp - input for geometry 51
VZ4_043_021_VSCHT_D_1501_v1.log - output for geometry 51
VZ4_043_021_VSCHT_D_1502_v1.inp - input for geometry 52
VZ4_043_021_VSCHT_D_1503_v1.log - output for geometry 52
VZ4_043_021_VSCHT_D_1504_v1.inp - input for geometry 53
VZ4_043_021_VSCHT_D_1505_v1.log - output for geometry 53
VZ4_043_021_VSCHT_D_1506_v1.inp - input for geometry 54
VZ4_043_021_VSCHT_D_1507_v1.log - output for geometry 54
VZ4_043_021_VSCHT_D_1508_v1.inp - input for geometry 55
VZ4_043_021_VSCHT_D_1509_v1.log - output for geometry 55
VZ4_043_021_VSCHT_D_1510_v1.inp - input for geometry 56
VZ4_043_021_VSCHT_D_1511_v1.log - output for geometry 56
VZ4_043_021_VSCHT_D_1512_v1.inp - input for geometry 57
VZ4_043_021_VSCHT_D_1513_v1.log - output for geometry 57
VZ4_043_021_VSCHT_D_1514_v1.inp - input for geometry 58
VZ4_043_021_VSCHT_D_1515_v1.log - output for geometry 58
VZ4_043_021_VSCHT_D_1516_v1.inp - input for geometry 59
VZ4_043_021_VSCHT_D_1517_v1.log - output for geometry 59
VZ4_043_021_VSCHT_D_1518_v1.inp - input for geometry 6
VZ4_043_021_VSCHT_D_1519_v1.log - output for geometry 6
VZ4_043_021_VSCHT_D_1520_v1.inp - input for geometry 60
VZ4_043_021_VSCHT_D_1521_v1.log - output for geometry 60
VZ4_043_021_VSCHT_D_1522_v1.inp - input for geometry 61
VZ4_043_021_VSCHT_D_1523_v1.log - output for geometry 61
VZ4_043_021_VSCHT_D_1524_v1.inp - input for geometry 62
VZ4_043_021_VSCHT_D_1525_v1.log - output for geometry 62
VZ4_043_021_VSCHT_D_1526_v1.inp - input for geometry 63
VZ4_043_021_VSCHT_D_1527_v1.log - output for geometry 63
VZ4_043_021_VSCHT_D_1528_v1.inp - input for geometry 64
VZ4_043_021_VSCHT_D_1529_v1.log - output for geometry 64
VZ4_043_021_VSCHT_D_1530_v1.inp - input for geometry 65
VZ4_043_021_VSCHT_D_1531_v1.log - output for geometry 65
VZ4_043_021_VSCHT_D_1532_v1.inp - input for geometry 66
VZ4_043_021_VSCHT_D_1533_v1.log - output for geometry 66
VZ4_043_021_VSCHT_D_1534_v1.inp - input for geometry 67
VZ4_043_021_VSCHT_D_1535_v1.log - output for geometry 67
VZ4_043_021_VSCHT_D_1536_v1.inp - input for geometry 68
VZ4_043_021_VSCHT_D_1537_v1.log - output for geometry 68
VZ4_043_021_VSCHT_D_1538_v1.inp - input for geometry 69
VZ4_043_021_VSCHT_D_1539_v1.log - output for geometry 69
VZ4_043_021_VSCHT_D_1540_v1.inp - input for geometry 7
VZ4_043_021_VSCHT_D_1541_v1.log - output for geometry 7
VZ4_043_021_VSCHT_D_1542_v1.inp - input for geometry 70
VZ4_043_021_VSCHT_D_1543_v1.log - output for geometry 70
VZ4_043_021_VSCHT_D_1544_v1.inp - input for geometry 71
VZ4_043_021_VSCHT_D_1545_v1.log - output for geometry 71
VZ4_043_021_VSCHT_D_1546_v1.inp - input for geometry 72
VZ4_043_021_VSCHT_D_1547_v1.log - output for geometry 72
VZ4_043_021_VSCHT_D_1548_v1.inp - input for geometry 73
VZ4_043_021_VSCHT_D_1549_v1.log - output for geometry 73
VZ4_043_021_VSCHT_D_1550_v1.inp - input for geometry 74
VZ4_043_021_VSCHT_D_1551_v1.log - output for geometry 74
VZ4_043_021_VSCHT_D_1552_v1.inp - input for geometry 75
VZ4_043_021_VSCHT_D_1553_v1.log - output for geometry 75
VZ4_043_021_VSCHT_D_1554_v1.inp - input for geometry 76
VZ4_043_021_VSCHT_D_1555_v1.log - output for geometry 76
VZ4_043_021_VSCHT_D_1556_v1.inp - input for geometry 77
VZ4_043_021_VSCHT_D_1557_v1.log - output for geometry 77
VZ4_043_021_VSCHT_D_1558_v1.inp - input for geometry 78
VZ4_043_021_VSCHT_D_1559_v1.log - output for geometry 78
VZ4_043_021_VSCHT_D_1560_v1.inp - input for geometry 79
VZ4_043_021_VSCHT_D_1561_v1.log - output for geometry 79
VZ4_043_021_VSCHT_D_1562_v1.inp - input for geometry 8
VZ4_043_021_VSCHT_D_1563_v1.log - output for geometry 8
VZ4_043_021_VSCHT_D_1564_v1.inp - input for geometry 80
VZ4_043_021_VSCHT_D_1565_v1.log - output for geometry 80
VZ4_043_021_VSCHT_D_1566_v1.inp - input for geometry 81
VZ4_043_021_VSCHT_D_1567_v1.log - output for geometry 81
VZ4_043_021_VSCHT_D_1568_v1.inp - input for geometry 82
VZ4_043_021_VSCHT_D_1569_v1.log - output for geometry 82
VZ4_043_021_VSCHT_D_1570_v1.inp - input for geometry 83
VZ4_043_021_VSCHT_D_1571_v1.log - output for geometry 83
VZ4_043_021_VSCHT_D_1572_v1.inp - input for geometry 84
VZ4_043_021_VSCHT_D_1573_v1.log - output for geometry 84
VZ4_043_021_VSCHT_D_1574_v1.inp - input for geometry 85
VZ4_043_021_VSCHT_D_1575_v1.log - output for geometry 85
VZ4_043_021_VSCHT_D_1576_v1.inp - input for geometry 86
VZ4_043_021_VSCHT_D_1577_v1.log - output for geometry 86
VZ4_043_021_VSCHT_D_1578_v1.inp - input for geometry 87
VZ4_043_021_VSCHT_D_1579_v1.log - output for geometry 87
VZ4_043_021_VSCHT_D_1580_v1.inp - input for geometry 88
VZ4_043_021_VSCHT_D_1581_v1.log - output for geometry 88
VZ4_043_021_VSCHT_D_1582_v1.inp - input for geometry 89
VZ4_043_021_VSCHT_D_1583_v1.log - output for geometry 89
VZ4_043_021_VSCHT_D_1584_v1.inp - input for geometry 9
VZ4_043_021_VSCHT_D_1585_v1.log - output for geometry 9
VZ4_043_021_VSCHT_D_1586_v1.inp - input for geometry 90
VZ4_043_021_VSCHT_D_1587_v1.log - output for geometry 90
VZ4_043_021_VSCHT_D_1588_v1.inp - input for geometry 91
VZ4_043_021_VSCHT_D_1589_v1.log - output for geometry 91
VZ4_043_021_VSCHT_D_1590_v1.inp - input for geometry 92
VZ4_043_021_VSCHT_D_1591_v1.log - output for geometry 92
VZ4_043_021_VSCHT_D_1592_v1.inp - input for geometry 93
VZ4_043_021_VSCHT_D_1593_v1.log - output for geometry 93
VZ4_043_021_VSCHT_D_1594_v1.inp - input for geometry 94
VZ4_043_021_VSCHT_D_1595_v1.log - output for geometry 94
VZ4_043_021_VSCHT_D_1596_v1.inp - input for geometry 95
VZ4_043_021_VSCHT_D_1597_v1.log - output for geometry 95
VZ4_043_021_VSCHT_D_1598_v1.inp - input for geometry 96
VZ4_043_021_VSCHT_D_1599_v1.log - output for geometry 96
VZ4_043_021_VSCHT_D_1600_v1.inp - input for geometry 97
VZ4_043_021_VSCHT_D_1601_v1.log - output for geometry 97
VZ4_043_021_VSCHT_D_1602_v1.inp - input for geometry 98
VZ4_043_021_VSCHT_D_1603_v1.log - output for geometry 98
VZ4_043_021_VSCHT_D_1604_v1.inp - input for geometry 99
VZ4_043_021_VSCHT_D_1605_v1.log - output for geometry 99

* EDA MRSF-TDDFT/CAM-B3LYP calculation in OpenQP along geodesic, triplet states
VZ4_043_021_VSCHT_D_1606_v1.xyz - geometry 1
VZ4_043_021_VSCHT_D_1607_v1.xyz - geometry 10
VZ4_043_021_VSCHT_D_1608_v1.xyz - geometry 100
VZ4_043_021_VSCHT_D_1609_v1.xyz - geometry 11
VZ4_043_021_VSCHT_D_1610_v1.xyz - geometry 12
VZ4_043_021_VSCHT_D_1611_v1.xyz - geometry 13
VZ4_043_021_VSCHT_D_1612_v1.xyz - geometry 14
VZ4_043_021_VSCHT_D_1613_v1.xyz - geometry 15
VZ4_043_021_VSCHT_D_1614_v1.xyz - geometry 16
VZ4_043_021_VSCHT_D_1615_v1.xyz - geometry 17
VZ4_043_021_VSCHT_D_1616_v1.xyz - geometry 18
VZ4_043_021_VSCHT_D_1617_v1.xyz - geometry 19
VZ4_043_021_VSCHT_D_1618_v1.xyz - geometry 2
VZ4_043_021_VSCHT_D_1619_v1.xyz - geometry 20
VZ4_043_021_VSCHT_D_1620_v1.xyz - geometry 21
VZ4_043_021_VSCHT_D_1621_v1.xyz - geometry 22
VZ4_043_021_VSCHT_D_1622_v1.xyz - geometry 23
VZ4_043_021_VSCHT_D_1623_v1.xyz - geometry 24
VZ4_043_021_VSCHT_D_1624_v1.xyz - geometry 25
VZ4_043_021_VSCHT_D_1625_v1.xyz - geometry 26
VZ4_043_021_VSCHT_D_1626_v1.xyz - geometry 27
VZ4_043_021_VSCHT_D_1627_v1.xyz - geometry 28
VZ4_043_021_VSCHT_D_1628_v1.xyz - geometry 29
VZ4_043_021_VSCHT_D_1629_v1.xyz - geometry 3
VZ4_043_021_VSCHT_D_1630_v1.xyz - geometry 30
VZ4_043_021_VSCHT_D_1631_v1.xyz - geometry 31
VZ4_043_021_VSCHT_D_1632_v1.xyz - geometry 32
VZ4_043_021_VSCHT_D_1633_v1.xyz - geometry 33
VZ4_043_021_VSCHT_D_1634_v1.xyz - geometry 34
VZ4_043_021_VSCHT_D_1635_v1.xyz - geometry 35
VZ4_043_021_VSCHT_D_1636_v1.xyz - geometry 36
VZ4_043_021_VSCHT_D_1637_v1.xyz - geometry 37
VZ4_043_021_VSCHT_D_1638_v1.xyz - geometry 38
VZ4_043_021_VSCHT_D_1639_v1.xyz - geometry 39
VZ4_043_021_VSCHT_D_1640_v1.xyz - geometry 4
VZ4_043_021_VSCHT_D_1641_v1.xyz - geometry 40
VZ4_043_021_VSCHT_D_1642_v1.xyz - geometry 41
VZ4_043_021_VSCHT_D_1643_v1.xyz - geometry 42
VZ4_043_021_VSCHT_D_1644_v1.xyz - geometry 43
VZ4_043_021_VSCHT_D_1645_v1.xyz - geometry 44
VZ4_043_021_VSCHT_D_1646_v1.xyz - geometry 45
VZ4_043_021_VSCHT_D_1647_v1.xyz - geometry 46
VZ4_043_021_VSCHT_D_1648_v1.xyz - geometry 47
VZ4_043_021_VSCHT_D_1649_v1.xyz - geometry 48
VZ4_043_021_VSCHT_D_1650_v1.xyz - geometry 49
VZ4_043_021_VSCHT_D_1651_v1.xyz - geometry 5
VZ4_043_021_VSCHT_D_1652_v1.xyz - geometry 50
VZ4_043_021_VSCHT_D_1653_v1.xyz - geometry 51
VZ4_043_021_VSCHT_D_1654_v1.xyz - geometry 52
VZ4_043_021_VSCHT_D_1655_v1.xyz - geometry 53
VZ4_043_021_VSCHT_D_1656_v1.xyz - geometry 54
VZ4_043_021_VSCHT_D_1657_v1.xyz - geometry 55
VZ4_043_021_VSCHT_D_1658_v1.xyz - geometry 56
VZ4_043_021_VSCHT_D_1659_v1.xyz - geometry 57
VZ4_043_021_VSCHT_D_1660_v1.xyz - geometry 58
VZ4_043_021_VSCHT_D_1661_v1.xyz - geometry 59
VZ4_043_021_VSCHT_D_1662_v1.xyz - geometry 6
VZ4_043_021_VSCHT_D_1663_v1.xyz - geometry 60
VZ4_043_021_VSCHT_D_1664_v1.xyz - geometry 61
VZ4_043_021_VSCHT_D_1665_v1.xyz - geometry 62
VZ4_043_021_VSCHT_D_1666_v1.xyz - geometry 63
VZ4_043_021_VSCHT_D_1667_v1.xyz - geometry 64
VZ4_043_021_VSCHT_D_1668_v1.xyz - geometry 65
VZ4_043_021_VSCHT_D_1669_v1.xyz - geometry 66
VZ4_043_021_VSCHT_D_1670_v1.xyz - geometry 67
VZ4_043_021_VSCHT_D_1671_v1.xyz - geometry 68
VZ4_043_021_VSCHT_D_1672_v1.xyz - geometry 69
VZ4_043_021_VSCHT_D_1673_v1.xyz - geometry 7
VZ4_043_021_VSCHT_D_1674_v1.xyz - geometry 70
VZ4_043_021_VSCHT_D_1675_v1.xyz - geometry 71
VZ4_043_021_VSCHT_D_1676_v1.xyz - geometry 72
VZ4_043_021_VSCHT_D_1677_v1.xyz - geometry 73
VZ4_043_021_VSCHT_D_1678_v1.xyz - geometry 74
VZ4_043_021_VSCHT_D_1679_v1.xyz - geometry 75
VZ4_043_021_VSCHT_D_1680_v1.xyz - geometry 76
VZ4_043_021_VSCHT_D_1681_v1.xyz - geometry 77
VZ4_043_021_VSCHT_D_1682_v1.xyz - geometry 78
VZ4_043_021_VSCHT_D_1683_v1.xyz - geometry 79
VZ4_043_021_VSCHT_D_1684_v1.xyz - geometry 8
VZ4_043_021_VSCHT_D_1685_v1.xyz - geometry 80
VZ4_043_021_VSCHT_D_1686_v1.xyz - geometry 81
VZ4_043_021_VSCHT_D_1687_v1.xyz - geometry 82
VZ4_043_021_VSCHT_D_1688_v1.xyz - geometry 83
VZ4_043_021_VSCHT_D_1689_v1.xyz - geometry 84
VZ4_043_021_VSCHT_D_1690_v1.xyz - geometry 85
VZ4_043_021_VSCHT_D_1691_v1.xyz - geometry 86
VZ4_043_021_VSCHT_D_1692_v1.xyz - geometry 87
VZ4_043_021_VSCHT_D_1693_v1.xyz - geometry 88
VZ4_043_021_VSCHT_D_1694_v1.xyz - geometry 89
VZ4_043_021_VSCHT_D_1695_v1.xyz - geometry 9
VZ4_043_021_VSCHT_D_1696_v1.xyz - geometry 90
VZ4_043_021_VSCHT_D_1697_v1.xyz - geometry 91
VZ4_043_021_VSCHT_D_1698_v1.xyz - geometry 92
VZ4_043_021_VSCHT_D_1699_v1.xyz - geometry 93
VZ4_043_021_VSCHT_D_1700_v1.xyz - geometry 94
VZ4_043_021_VSCHT_D_1701_v1.xyz - geometry 95
VZ4_043_021_VSCHT_D_1702_v1.xyz - geometry 96
VZ4_043_021_VSCHT_D_1703_v1.xyz - geometry 97
VZ4_043_021_VSCHT_D_1704_v1.xyz - geometry 98
VZ4_043_021_VSCHT_D_1705_v1.xyz - geometry 99
VZ4_043_021_VSCHT_D_1706_v1.inp - input for geometry 1
VZ4_043_021_VSCHT_D_1707_v1.log - output for geometry 1
VZ4_043_021_VSCHT_D_1708_v1.inp - input for geometry 10
VZ4_043_021_VSCHT_D_1709_v1.log - output for geometry 10
VZ4_043_021_VSCHT_D_1710_v1.inp - input for geometry 100
VZ4_043_021_VSCHT_D_1711_v1.log - output for geometry 100
VZ4_043_021_VSCHT_D_1712_v1.inp - input for geometry 11
VZ4_043_021_VSCHT_D_1713_v1.log - output for geometry 11
VZ4_043_021_VSCHT_D_1714_v1.inp - input for geometry 12
VZ4_043_021_VSCHT_D_1715_v1.log - output for geometry 12
VZ4_043_021_VSCHT_D_1716_v1.inp - input for geometry 13
VZ4_043_021_VSCHT_D_1717_v1.log - output for geometry 13
VZ4_043_021_VSCHT_D_1718_v1.inp - input for geometry 14
VZ4_043_021_VSCHT_D_1719_v1.log - output for geometry 14
VZ4_043_021_VSCHT_D_1720_v1.inp - input for geometry 15
VZ4_043_021_VSCHT_D_1721_v1.log - output for geometry 15
VZ4_043_021_VSCHT_D_1722_v1.inp - input for geometry 16
VZ4_043_021_VSCHT_D_1723_v1.log - output for geometry 16
VZ4_043_021_VSCHT_D_1724_v1.inp - input for geometry 17
VZ4_043_021_VSCHT_D_1725_v1.log - output for geometry 17
VZ4_043_021_VSCHT_D_1726_v1.inp - input for geometry 18
VZ4_043_021_VSCHT_D_1727_v1.log - output for geometry 18
VZ4_043_021_VSCHT_D_1728_v1.inp - input for geometry 19
VZ4_043_021_VSCHT_D_1729_v1.log - output for geometry 19
VZ4_043_021_VSCHT_D_1730_v1.inp - input for geometry 2
VZ4_043_021_VSCHT_D_1731_v1.log - output for geometry 2
VZ4_043_021_VSCHT_D_1732_v1.inp - input for geometry 20
VZ4_043_021_VSCHT_D_1733_v1.log - output for geometry 20
VZ4_043_021_VSCHT_D_1734_v1.inp - input for geometry 21
VZ4_043_021_VSCHT_D_1735_v1.log - output for geometry 21
VZ4_043_021_VSCHT_D_1736_v1.inp - input for geometry 22
VZ4_043_021_VSCHT_D_1737_v1.log - output for geometry 22
VZ4_043_021_VSCHT_D_1738_v1.inp - input for geometry 23
VZ4_043_021_VSCHT_D_1739_v1.log - output for geometry 23
VZ4_043_021_VSCHT_D_1740_v1.inp - input for geometry 24
VZ4_043_021_VSCHT_D_1741_v1.log - output for geometry 24
VZ4_043_021_VSCHT_D_1742_v1.inp - input for geometry 25
VZ4_043_021_VSCHT_D_1743_v1.log - output for geometry 25
VZ4_043_021_VSCHT_D_1744_v1.inp - input for geometry 26
VZ4_043_021_VSCHT_D_1745_v1.log - output for geometry 26
VZ4_043_021_VSCHT_D_1746_v1.inp - input for geometry 27
VZ4_043_021_VSCHT_D_1747_v1.log - output for geometry 27
VZ4_043_021_VSCHT_D_1748_v1.inp - input for geometry 28
VZ4_043_021_VSCHT_D_1749_v1.log - output for geometry 28
VZ4_043_021_VSCHT_D_1750_v1.inp - input for geometry 29
VZ4_043_021_VSCHT_D_1751_v1.log - output for geometry 29
VZ4_043_021_VSCHT_D_1752_v1.inp - input for geometry 3
VZ4_043_021_VSCHT_D_1753_v1.log - output for geometry 3
VZ4_043_021_VSCHT_D_1754_v1.inp - input for geometry 30
VZ4_043_021_VSCHT_D_1755_v1.log - output for geometry 30
VZ4_043_021_VSCHT_D_1756_v1.inp - input for geometry 31
VZ4_043_021_VSCHT_D_1757_v1.log - output for geometry 31
VZ4_043_021_VSCHT_D_1758_v1.inp - input for geometry 32
VZ4_043_021_VSCHT_D_1759_v1.log - output for geometry 32
VZ4_043_021_VSCHT_D_1760_v1.inp - input for geometry 33
VZ4_043_021_VSCHT_D_1761_v1.log - output for geometry 33
VZ4_043_021_VSCHT_D_1762_v1.inp - input for geometry 34
VZ4_043_021_VSCHT_D_1763_v1.log - output for geometry 34
VZ4_043_021_VSCHT_D_1764_v1.inp - input for geometry 35
VZ4_043_021_VSCHT_D_1765_v1.log - output for geometry 35
VZ4_043_021_VSCHT_D_1766_v1.inp - input for geometry 36
VZ4_043_021_VSCHT_D_1767_v1.log - output for geometry 36
VZ4_043_021_VSCHT_D_1768_v1.inp - input for geometry 37
VZ4_043_021_VSCHT_D_1769_v1.log - output for geometry 37
VZ4_043_021_VSCHT_D_1770_v1.inp - input for geometry 38
VZ4_043_021_VSCHT_D_1771_v1.log - output for geometry 38
VZ4_043_021_VSCHT_D_1772_v1.inp - input for geometry 39
VZ4_043_021_VSCHT_D_1773_v1.log - output for geometry 39
VZ4_043_021_VSCHT_D_1774_v1.inp - input for geometry 4
VZ4_043_021_VSCHT_D_1775_v1.log - output for geometry 4
VZ4_043_021_VSCHT_D_1776_v1.inp - input for geometry 40
VZ4_043_021_VSCHT_D_1777_v1.log - output for geometry 40
VZ4_043_021_VSCHT_D_1778_v1.inp - input for geometry 41
VZ4_043_021_VSCHT_D_1779_v1.log - output for geometry 41
VZ4_043_021_VSCHT_D_1780_v1.inp - input for geometry 42
VZ4_043_021_VSCHT_D_1781_v1.log - output for geometry 42
VZ4_043_021_VSCHT_D_1782_v1.inp - input for geometry 43
VZ4_043_021_VSCHT_D_1783_v1.log - output for geometry 43
VZ4_043_021_VSCHT_D_1784_v1.inp - input for geometry 44
VZ4_043_021_VSCHT_D_1785_v1.log - output for geometry 44
VZ4_043_021_VSCHT_D_1786_v1.inp - input for geometry 45
VZ4_043_021_VSCHT_D_1787_v1.log - output for geometry 45
VZ4_043_021_VSCHT_D_1788_v1.inp - input for geometry 46
VZ4_043_021_VSCHT_D_1789_v1.log - output for geometry 46
VZ4_043_021_VSCHT_D_1790_v1.inp - input for geometry 47
VZ4_043_021_VSCHT_D_1791_v1.log - output for geometry 47
VZ4_043_021_VSCHT_D_1792_v1.inp - input for geometry 48
VZ4_043_021_VSCHT_D_1793_v1.log - output for geometry 48
VZ4_043_021_VSCHT_D_1794_v1.inp - input for geometry 49
VZ4_043_021_VSCHT_D_1795_v1.log - output for geometry 49
VZ4_043_021_VSCHT_D_1796_v1.inp - input for geometry 5
VZ4_043_021_VSCHT_D_1797_v1.log - output for geometry 5
VZ4_043_021_VSCHT_D_1798_v1.inp - input for geometry 50
VZ4_043_021_VSCHT_D_1799_v1.log - output for geometry 50
VZ4_043_021_VSCHT_D_1800_v1.inp - input for geometry 51
VZ4_043_021_VSCHT_D_1801_v1.log - output for geometry 51
VZ4_043_021_VSCHT_D_1802_v1.inp - input for geometry 52
VZ4_043_021_VSCHT_D_1803_v1.log - output for geometry 52
VZ4_043_021_VSCHT_D_1804_v1.inp - input for geometry 53
VZ4_043_021_VSCHT_D_1805_v1.log - output for geometry 53
VZ4_043_021_VSCHT_D_1806_v1.inp - input for geometry 54
VZ4_043_021_VSCHT_D_1807_v1.log - output for geometry 54
VZ4_043_021_VSCHT_D_1808_v1.inp - input for geometry 55
VZ4_043_021_VSCHT_D_1809_v1.log - output for geometry 55
VZ4_043_021_VSCHT_D_1810_v1.inp - input for geometry 56
VZ4_043_021_VSCHT_D_1811_v1.log - output for geometry 56
VZ4_043_021_VSCHT_D_1812_v1.inp - input for geometry 57
VZ4_043_021_VSCHT_D_1813_v1.log - output for geometry 57
VZ4_043_021_VSCHT_D_1814_v1.inp - input for geometry 58
VZ4_043_021_VSCHT_D_1815_v1.log - output for geometry 58
VZ4_043_021_VSCHT_D_1816_v1.inp - input for geometry 59
VZ4_043_021_VSCHT_D_1817_v1.log - output for geometry 59
VZ4_043_021_VSCHT_D_1818_v1.inp - input for geometry 6
VZ4_043_021_VSCHT_D_1819_v1.log - output for geometry 6
VZ4_043_021_VSCHT_D_1820_v1.inp - input for geometry 60
VZ4_043_021_VSCHT_D_1821_v1.log - output for geometry 60
VZ4_043_021_VSCHT_D_1822_v1.inp - input for geometry 61
VZ4_043_021_VSCHT_D_1823_v1.log - output for geometry 61
VZ4_043_021_VSCHT_D_1824_v1.inp - input for geometry 62
VZ4_043_021_VSCHT_D_1825_v1.log - output for geometry 62
VZ4_043_021_VSCHT_D_1826_v1.inp - input for geometry 63
VZ4_043_021_VSCHT_D_1827_v1.log - output for geometry 63
VZ4_043_021_VSCHT_D_1828_v1.inp - input for geometry 64
VZ4_043_021_VSCHT_D_1829_v1.log - output for geometry 64
VZ4_043_021_VSCHT_D_1830_v1.inp - input for geometry 65
VZ4_043_021_VSCHT_D_1831_v1.log - output for geometry 65
VZ4_043_021_VSCHT_D_1832_v1.inp - input for geometry 66
VZ4_043_021_VSCHT_D_1833_v1.log - output for geometry 66
VZ4_043_021_VSCHT_D_1834_v1.inp - input for geometry 67
VZ4_043_021_VSCHT_D_1835_v1.log - output for geometry 67
VZ4_043_021_VSCHT_D_1836_v1.inp - input for geometry 68
VZ4_043_021_VSCHT_D_1837_v1.log - output for geometry 68
VZ4_043_021_VSCHT_D_1838_v1.inp - input for geometry 69
VZ4_043_021_VSCHT_D_1839_v1.log - output for geometry 69
VZ4_043_021_VSCHT_D_1840_v1.inp - input for geometry 7
VZ4_043_021_VSCHT_D_1841_v1.log - output for geometry 7
VZ4_043_021_VSCHT_D_1842_v1.inp - input for geometry 70
VZ4_043_021_VSCHT_D_1843_v1.log - output for geometry 70
VZ4_043_021_VSCHT_D_1844_v1.inp - input for geometry 71
VZ4_043_021_VSCHT_D_1845_v1.log - output for geometry 71
VZ4_043_021_VSCHT_D_1846_v1.inp - input for geometry 72
VZ4_043_021_VSCHT_D_1847_v1.log - output for geometry 72
VZ4_043_021_VSCHT_D_1848_v1.inp - input for geometry 73
VZ4_043_021_VSCHT_D_1849_v1.log - output for geometry 73
VZ4_043_021_VSCHT_D_1850_v1.inp - input for geometry 74
VZ4_043_021_VSCHT_D_1851_v1.log - output for geometry 74
VZ4_043_021_VSCHT_D_1852_v1.inp - input for geometry 75
VZ4_043_021_VSCHT_D_1853_v1.log - output for geometry 75
VZ4_043_021_VSCHT_D_1854_v1.inp - input for geometry 76
VZ4_043_021_VSCHT_D_1855_v1.log - output for geometry 76
VZ4_043_021_VSCHT_D_1856_v1.inp - input for geometry 77
VZ4_043_021_VSCHT_D_1857_v1.log - output for geometry 77
VZ4_043_021_VSCHT_D_1858_v1.inp - input for geometry 78
VZ4_043_021_VSCHT_D_1859_v1.log - output for geometry 78
VZ4_043_021_VSCHT_D_1860_v1.inp - input for geometry 79
VZ4_043_021_VSCHT_D_1861_v1.log - output for geometry 79
VZ4_043_021_VSCHT_D_1862_v1.inp - input for geometry 8
VZ4_043_021_VSCHT_D_1863_v1.log - output for geometry 8
VZ4_043_021_VSCHT_D_1864_v1.inp - input for geometry 80
VZ4_043_021_VSCHT_D_1865_v1.log - output for geometry 80
VZ4_043_021_VSCHT_D_1866_v1.inp - input for geometry 81
VZ4_043_021_VSCHT_D_1867_v1.log - output for geometry 81
VZ4_043_021_VSCHT_D_1868_v1.inp - input for geometry 82
VZ4_043_021_VSCHT_D_1869_v1.log - output for geometry 82
VZ4_043_021_VSCHT_D_1870_v1.inp - input for geometry 83
VZ4_043_021_VSCHT_D_1871_v1.log - output for geometry 83
VZ4_043_021_VSCHT_D_1872_v1.inp - input for geometry 84
VZ4_043_021_VSCHT_D_1873_v1.log - output for geometry 84
VZ4_043_021_VSCHT_D_1874_v1.inp - input for geometry 85
VZ4_043_021_VSCHT_D_1875_v1.log - output for geometry 85
VZ4_043_021_VSCHT_D_1876_v1.inp - input for geometry 86
VZ4_043_021_VSCHT_D_1877_v1.log - output for geometry 86
VZ4_043_021_VSCHT_D_1878_v1.inp - input for geometry 87
VZ4_043_021_VSCHT_D_1879_v1.log - output for geometry 87
VZ4_043_021_VSCHT_D_1880_v1.inp - input for geometry 88
VZ4_043_021_VSCHT_D_1881_v1.log - output for geometry 88
VZ4_043_021_VSCHT_D_1882_v1.inp - input for geometry 89
VZ4_043_021_VSCHT_D_1883_v1.log - output for geometry 89
VZ4_043_021_VSCHT_D_1884_v1.inp - input for geometry 9
VZ4_043_021_VSCHT_D_1885_v1.log - output for geometry 9
VZ4_043_021_VSCHT_D_1886_v1.inp - input for geometry 90
VZ4_043_021_VSCHT_D_1887_v1.log - output for geometry 90
VZ4_043_021_VSCHT_D_1888_v1.inp - input for geometry 91
VZ4_043_021_VSCHT_D_1889_v1.log - output for geometry 91
VZ4_043_021_VSCHT_D_1890_v1.inp - input for geometry 92
VZ4_043_021_VSCHT_D_1891_v1.log - output for geometry 92
VZ4_043_021_VSCHT_D_1892_v1.inp - input for geometry 93
VZ4_043_021_VSCHT_D_1893_v1.log - output for geometry 93
VZ4_043_021_VSCHT_D_1894_v1.inp - input for geometry 94
VZ4_043_021_VSCHT_D_1895_v1.log - output for geometry 94
VZ4_043_021_VSCHT_D_1896_v1.inp - input for geometry 95
VZ4_043_021_VSCHT_D_1897_v1.log - output for geometry 95
VZ4_043_021_VSCHT_D_1898_v1.inp - input for geometry 96
VZ4_043_021_VSCHT_D_1899_v1.log - output for geometry 96
VZ4_043_021_VSCHT_D_1900_v1.inp - input for geometry 97
VZ4_043_021_VSCHT_D_1901_v1.log - output for geometry 97
VZ4_043_021_VSCHT_D_1902_v1.inp - input for geometry 98
VZ4_043_021_VSCHT_D_1903_v1.log - output for geometry 98
VZ4_043_021_VSCHT_D_1904_v1.inp - input for geometry 99
VZ4_043_021_VSCHT_D_1905_v1.log - output for geometry 99


