PyCI
PyCI is a flexible quantum chemistry Configuration Interaction library for Python 3.
PyCI is distributed under the GNU General Public License version 3 (GPLv3). See http://www.gnu.org/licenses/ for more information.
See http://pyci.qcdevs.org/ for up-to-date installation and usage instructions, as well as for tutorials and the API reference.
Citing PyCI
See the publication.
Michelle Richer, Gabriela Sánchez-Díaz, Marco Martínez-González, Valerii Chuiko, Taewon David Kim, Alireza Tehrani, Shuoyang Wang, Pratiksha B. Gaikwad, Carlos E. V. de Moura, Cassandra Masschelein, Ramón Alain Miranda-Quintana, Augusto Gerolin, Farnaz Heidar-Zadeh, Paul W. Ayers; "PyCI: A Python-scriptable library for arbitrary determinant CI." J. Chem. Phys. 161: 132502 (2024). https://doi.org/10.1063/5.0219010
@article{pyci2024,
author = {Richer, Michelle and Sánchez-Díaz, Gabriela and Martínez-González, Marco and Chuiko, Valerii and Kim, Taewon David and Tehrani, Alireza and Wang, Shuoyang and Gaikwad, Pratiksha B. and de Moura, Carlos E. V. and Masschelein, Cassandra and Miranda-Quintana, Ramón Alain and Gerolin, Augusto and Heidar-Zadeh, Farnaz and Ayers, Paul W.},
title = {PyCI: A Python-scriptable library for arbitrary determinant CI},
journal = {The Journal of Chemical Physics},
volume = {161},
number = {13},
pages = {132502},
year = {2024},
month = {10},
issn = {0021-9606},
doi = {10.1063/5.0219010},
url = {https://doi.org/10.1063/5.0219010},
eprint = {https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0219010/20192959/132502_1_5.0219010.pdf},
}
2 maintainers
Release files for qc-PyCI 1.0.3
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Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| qc_pyci-1.0.3.tar.gz | 35.7 MB | Details |
Built distributions (wheels)
Total release size: 570.3 MB
Release files / qc_pyci-1.0.3.tar.gz
| Download URL | qc_pyci-1.0.3.tar.gz |
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| Size | 35.7 MB |
| Tags | Source |
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