Published September 10, 2024
| Version v1
Dataset
Open
Data Set for Anisole-water and anisole-ammonia complexes in ground and excited (S1) states: a multiconfigurational SAPT study
- 1. Lodz University of Technology
-
2.
University of Warsaw
Description
Funding:
- National Science Center of Poland, grants no. 2019/35/B/ST4/01310 and no. 2021/43/D/ST4/02762
- European Centre of Excellence in Exascale Computing TREX - Targeting Real Chemical Accuracy at the Exascale. European Union’s Horizon 2020 - Research and Innovation program - grant agreement no. 952165.
- COST Action CA21101 ‘Confined molecular systems: from a new generation of materials to the stars’ (COSY) supported by COST (European Cooperation in Science and Technology).
Files
Files
(176.9 MB)
| Name | Size | Download all |
|---|---|---|
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md5:d029ba3d11bd3b1a1efd95808d850351
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176.9 MB | Download |
Additional details
Related works
- Cites
- Journal article: 10.1021/acs.jctc.2c00221 (DOI)
- Journal article: 10.1021/acs.jpclett.3c01568 (DOI)
- Journal article: 10.1021/acs.jctc.1c00344 (DOI)
Funding
- National Science Centre
- Symmetry-adapted perturbation theory for excited-state complexes 2021/43/D/ST4/02762
- National Science Centre
- Changing the paradigm for strong electron correlation in quantum chemistry 2019/35/B/ST4/01310
- European Commission
- TREX - Targeting Real chemical accuracy at the EXascale 952165
Software
- Repository URL
- https://github.com/pernalk/GAMMCOR
- Programming language
- Fortran, Python
- Development Status
- Active