9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-13 16:15:18 +02:00
Quantum Package : a programming environment for wave function methods https://quantumpackage.github.io/qp2/
Go to file
2021-03-24 16:57:08 +01:00
bin Removed etc/ninja 2020-12-04 10:49:39 +01:00
config Generator for mono |\alpha> CFGs #143. 2021-02-01 14:54:11 +01:00
data Added ZaPa-NR basis sets 2020-06-05 17:04:01 +02:00
docs Merge branch 'master' of github.com:QuantumPackage/qp2 into csf 2021-03-12 15:51:12 +01:00
etc Update irpf90 2020-12-06 17:03:10 +01:00
external Irpf90 and EZIO as submodules 2020-12-06 21:27:28 +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
Notes_CSF Minor changes 2020-12-16 11:05:55 +01:00
ocaml WIP 2021-01-12 14:23:33 +01:00
plugins Develop (#15) 2019-03-07 16:29:06 +01:00
scripts Faster compilation 2020-12-15 18:40:37 +01:00
share Added missing gitignore files 2019-01-25 16:40:01 +01:00
src Small optimizations 2021-03-24 16:57:08 +01:00
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 bump ocaml version 2021-02-15 13:37:33 +01:00
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 Update README.md 2019-10-28 19:20:02 +01:00
RELEASE_NOTES.org Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf 2021-01-28 21:10:41 +01:00
REPLACE Rename e_n - n_e 2020-03-24 09:09:54 +01:00

Quantum Package 2.1

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