9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-12 15:45:18 +02:00
Quantum Package : a programming environment for wave function methods https://quantumpackage.github.io/qp2/
Go to file
2020-06-04 18:42:44 +02:00
bin Fixed floating-point exceptions 2020-05-25 19:22:10 +02:00
config Revert travis compiling options 2020-05-26 21:30:38 +02:00
data Add cc-pv5z ECP BFD 2020-05-14 11:34:58 +02:00
docs First python3 3 working installation 2020-03-17 18:02:29 +01:00
etc Fixed #97 2020-04-14 15:09:34 +02:00
external First python3 3 working installation 2020-03-17 18:02:29 +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 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2020-05-29 00:11:16 +02:00
plugins Develop (#15) 2019-03-07 16:29:06 +01:00
scripts Better regexp fon non-ascii files 2020-03-31 19:02:03 +02:00
share Added missing gitignore files 2019-01-25 16:40:01 +01:00
src Moved lin_dep_cutoff 2020-06-04 18:42:44 +02:00
tests added basis correction and test 2020-04-06 15:06:16 +02:00
.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 First python3 3 working installation 2020-03-17 18:02:29 +01:00
GITHUB.md Moved lin_dep_cutoff 2020-06-04 18:42:44 +02:00
INSTALL.rst First python3 3 working installation 2020-03-17 18:02:29 +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
REPLACE Rename e_n - n_e 2020-03-24 09:09:54 +01:00
TODO state average works 2019-10-25 17:31:09 +02:00

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