qc-PyCI 1.0.2

PyCI: A flexible quantum chemistry CI library for Python 3.

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},
}