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Open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected CI methods and multi-reference PT2.
https://quantumpackage.github.io/qp2/
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| src | ||
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Quantum Package 2.2
Quantum
package 2.0: an open-source determinant-driven suite of
programs
Y. Garniron, K. Gasperich, T. Applencourt, A. Benali, A. Ferté, J.
Paquier, B. Pradines, R. Assaraf, P. Reinhardt, J. Toulouse, P.
Barbaresco, N. Renon, G. David, J. P. Malrieu, M. Véril, M. Caffarel, P.
F. Loos, E. Giner and A. Scemama
J. Chem. Theory
Comput. 2019, 15, 6, 3591-3609
https://arxiv.org/abs/1902.08154
@article{doi:10.1021/acs.jctc.9b00176,
author = {Garniron, Yann and Applencourt, Thomas and Gasperich, Kevin and Benali, Anouar and Ferté, Anthony and Paquier, Julien and Pradines, Barthélémy and Assaraf, Roland and Reinhardt, Peter and Toulouse, Julien and Barbaresco, Pierrette and Renon, Nicolas and David, Grégoire and Malrieu, Jean-Paul and Véril, Mickaël and Caffarel, Michel and Loos, Pierre-François and Giner, Emmanuel and Scemama, Anthony},
title = {Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs},
journal = {Journal of Chemical Theory and Computation},
volume = {15},
number = {6},
pages = {3591-3609},
year = {2019},
doi = {10.1021/acs.jctc.9b00176},
note ={PMID: 31082265},
URL = { https://doi.org/10.1021/acs.jctc.9b00176 },
eprint = { https://doi.org/10.1021/acs.jctc.9b00176 }
}Getting started
Build status
- Master
- Development
- Documentation