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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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Anthony Scemama 231b071d78
Merge pull request #45 from QuantumPackage/dev-lcpq 
Dev lcpq
2019-06-08 16:24:33 +02:00
bin Update documentation and qp_set_frozne_core 2019-05-28 15:39:11 +02:00
config AVX work with AMD 2019-05-28 15:39:11 +02:00
data Merge branch 'Fix_Bug_ECP' of https://github.com/anbenali/qp2 into anbenali-Fix_Bug_ECP 2019-06-08 15:52:33 +02:00
docs Update documentation and qp_set_frozne_core 2019-05-28 15:39:11 +02:00
etc Fixed local.rc 2019-05-15 16:02:41 +02:00
external Added error messages in davidson slave 2019-01-25 17:02:44 +01:00
include Initial commit 2019-01-25 11:39:31 +01:00
lib Added missing gitignore files 2019-01-25 16:40:01 +01:00
man Update documentation and qp_set_frozne_core 2019-05-28 15:39:11 +02:00
ocaml Moved print_e_components 2019-06-05 16:17:53 +02:00
plugins Develop (#15) 2019-03-07 16:29:06 +01:00
scripts Removed install and uninstall from create_executables_list.sh 2019-05-28 15:39:09 +02:00
share Added missing gitignore files 2019-01-25 16:40:01 +01:00
src More efficient multi-state selection 2019-06-08 15:14:57 +02:00
tests Initial commit 2019-01-25 11:39:31 +01:00
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README.md

Quantum Package 2.0

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)
https://arxiv.org/abs/1902.08154

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