10
0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 20:34:58 +01:00
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/
Go to file
2019-07-24 13:05:12 +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 Biblio 2019-07-03 08:29:59 +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 Updated documentation 2019-06-15 00:29:13 +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 Fixed usleep 2019-07-09 17:33:44 +02:00
tests Initial commit 2019-01-25 11:39:31 +01:00
.gitattributes Initial commit 2019-01-25 11:39:31 +01:00
.gitignore Initial commit 2019-01-25 11:39:31 +01:00
.travis.yml Added external directory 2019-01-25 16:39:19 +01:00
CITATION.cff Updated citation.ccf 2019-06-08 15:44:18 +02:00
configure Fixing travis 2019-07-24 12:33:08 +02:00
GITHUB.md Update GITHUB.md 2019-07-24 12:40:05 +02:00
INSTALL.rst Typo 2019-07-24 08:12:22 +02:00
LICENSE Initial commit 2019-01-25 11:39:31 +01:00
Makefile Initial commit 2019-01-25 11:39:31 +01:00
quantum_package.rc Initial commit 2019-01-25 11:39:31 +01:00
README.md Update README.md 2019-07-24 12:56:45 +02:00
REPLACE Develop (#15) 2019-03-07 16:29:06 +01:00
TODO added swap_mos.irp.f 2019-03-11 12:22:44 +01:00

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, 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 master build status
  • Development dev build status
  • Documentation Documentation Status

Credits