Published October 31, 2024
| Version v1
Dataset
Open
All structures for electronic coupling for TEMPO
Authors/Creators
Description
- 'all_263_structures' folder contains all 263 structures' xyz files.
- 'results_all_coup_casscf_ma_tzvp.csv' contains names of all the structures with correct active space obtained using CASSCF-GMH1.
- 'results_all_coup_casscf_ma_svp.csv' contains names of all the structures with correct active space obtained using CASSCF-GMH2.
- 'tddft_basis_coupling.csv' contains names of the five randomly selected structures.
Files
all_structures_for_coupling_calculations.zip
Files
(258.0 kB)
| Name | Size | Download all |
|---|---|---|
|
md5:b13963ab43fe3f0abb121c31ba6aa9f4
|
258.0 kB | Preview Download |