9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-02 09:58:24 +01:00
Quantum Package : a programming environment for wave function methods https://quantumpackage.github.io/qp2/
Go to file
Anthony Scemama e813fd04f9
Some checks reported errors
continuous-integration/drone/push Build was killed
Drone
2022-04-12 17:29:29 +02:00
bin Upgrade to resultsFile v2.3 2021-12-20 19:05:13 +01:00
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
drone Drone 2022-04-12 16:00:33 +02:00
etc Merge pull request #173 from QuantumPackage/dev 2021-09-22 16:37:50 +02:00
external Update submodules 2022-01-31 17:23:08 +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 Added qp_tunnel 2019-06-15 00:43:09 +02:00
ocaml Added VERSION file 2021-06-11 14:18:23 +02:00
plugins Fixed wrong plugin location 2021-07-28 17:51:28 +02:00
scripts Fix pseudos NaN 2021-07-06 15:02:47 +02:00
share Added missing gitignore files 2019-01-25 16:40:01 +01:00
src Merge branch 'master' into dev 2021-11-18 09:06:00 +01:00
tests added basis correction and test 2020-04-06 15:06:16 +02:00
.drone.yml Drone 2022-04-12 17:29:29 +02:00
.gitattributes Initial commit 2019-01-25 11:39:31 +01:00
.gitignore cleaned gitignore 2020-12-15 22:24:08 +01:00
.gitmodules Update modules 2021-07-05 19:19:45 +02:00
.travis.yml Removed eatmydata 2020-12-06 20:25:22 +01:00
AUTHORS Fix FPE in pseudo 2021-07-07 18:47:28 +02:00
CITATION.cff Updated citation.ccf 2019-06-08 15:44:18 +02:00
configure Fix error message in configure 2022-01-25 22:40:01 +01:00
GITHUB.md Moved lin_dep_cutoff 2020-06-04 18:42:44 +02:00
INSTALL.rst Simpler installation 2021-07-05 19:14:59 +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 Travis.com 2021-05-27 12:28:36 +02:00
RELEASE_NOTES.org Release notes 2021-11-18 09:26:57 +01:00
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

Quantum Package 2.2

DOI

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