Recent Releases of qp2
qp2 - Version 2.1.2
Include EZFIO.tar.gz: avoids to download it.
- Fortran
Published by scemama about 6 years ago
qp2 - Version 2.1
- Bug fixes
- CAS-SCF
- Optimized selection for excited states
- SCAN functional
- qp_tunnel for connecting through gateways
- Requires EZFIO >= 1.6.1
- Renamed diskaccessnuclear_repulsion
- Improved scaling of pt2
- Optimized qp_edit -n
- qp_edit always displays the 1st 10 000 determinants
- Updated 6-31g
- Fortran
Published by scemama over 6 years ago
qp2 - Quantum Package 2.0, first release
Version corresponding to :
@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 }
}
- Fortran
Published by scemama over 6 years ago
qp2 - Quantum Package 2.0.0
Release corresponding to the paper: https://arxiv.org/abs/1902.08154
- Fortran
Published by scemama almost 7 years ago