mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-31 08:35:53 +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

Emmanuel Giner ff87f67cb7 changed the test routines in dav_general_mat		2021-07-02 16:48:20 +02:00
bin	Basis in qp_convert_output_to_ezfio	2021-06-25 00:11:57 +02:00
config	Merge pull request #164 from QuantumPackage/cleaning_dft	2021-06-11 16:31:05 +02:00
data	Added basis module for easy export	2021-05-21 18:26:50 +02:00
docs	Merge pull request #152 from QuantumPackage/bugfix	2021-04-17 00:11:31 +02:00
etc	revert etc/local.rc	2021-05-19 18:43:48 +02:00
external	Update EZFIO	2021-06-01 21:43:13 +02:00
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	Added qp_tunnel	2019-06-15 00:43:09 +02:00
ocaml	Added VERSION file	2021-06-11 14:18:23 +02:00
plugins	Develop (#15 )	2019-03-07 16:29:06 +01:00
scripts	Fixed	2021-06-18 15:08:07 +02:00
share	Added missing gitignore files	2019-01-25 16:40:01 +01:00
src	changed the test routines in dav_general_mat	2021-07-02 16:48:20 +02:00
tests	added basis correction and test	2020-04-06 15:06:16 +02:00
travis	Fixed travis scripts	2021-01-25 10:24:49 +01:00
.gitattributes	Initial commit	2019-01-25 11:39:31 +01:00
.gitignore	cleaned gitignore	2020-12-15 22:24:08 +01:00
.gitmodules	Updated submodules	2020-12-11 00:13:28 +01:00
.travis.yml	Removed eatmydata	2020-12-06 20:25:22 +01:00
AUTHORS	Added AUTHORS file	2020-12-15 23:51:55 +01:00
CITATION.cff	Updated citation.ccf	2019-06-08 15:44:18 +02:00
configure	Fixed libcap problem on Jewels	2021-04-16 16:36:35 +02:00
GITHUB.md	Moved lin_dep_cutoff	2020-06-04 18:42:44 +02:00
INSTALL.rst	Better documentation	2020-12-06 15:58:48 +01:00
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	Travis.com	2021-05-27 12:28:36 +02:00
RELEASE_NOTES.org	Release notes	2021-06-01 11:37:34 +02:00
REPLACE	Rename e_n - n_e	2020-03-24 09:09:54 +01:00
VERSION	Added VERSION file	2021-06-11 14:18:23 +02:00

README.md

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

README.md

Quantum Package 2.2

Getting started

Build status

Credits