LCPQ/qp2

mirror of https://github.com/QuantumPackage/qp2.git synced 2025-02-26 18:38:45 +01:00

Go to file

Anouar Benali f133cb1e9f NCSU ECP and Basis set (#41 )

* Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar

*  ECP from ncsu

* Update Readme file with description of Basis Set

2019-05-28 15:39:09 +02:00

bin

Merge branch 'dev-lct' into dev-lcpq

2019-05-15 16:17:26 +02:00

config

Added EPYC config file

2019-05-28 15:39:09 +02:00

data

NCSU ECP and Basis set (#41 )

2019-05-28 15:39:09 +02:00

docs

Updated research.bib

2019-03-13 16:04:00 +01:00

etc

Fixed local.rc

2019-05-15 16:02:41 +02:00

external

Added error messages in davidson slave

2019-01-25 17:02:44 +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

Typo

2019-03-07 18:24:38 +01:00

ocaml

Merge branch 'dev-lct' into dev-lcpq

2019-05-15 16:17:26 +02:00

plugins

Develop (#15 )

2019-03-07 16:29:06 +01:00

scripts

Removed install and uninstall from create_executables_list.sh

2019-05-28 15:39:09 +02:00

Added missing gitignore files

2019-01-25 16:40:01 +01:00

src

Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct

2019-05-27 15:17:26 +02:00

tests

Initial commit

2019-01-25 11:39:31 +01:00

.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

Initial commit

2019-01-25 11:39:31 +01:00

configure

Merge branch 'dev-lct' into dev-lcpq

2019-05-15 16:17:26 +02:00

GITHUB.md

Develop (#15 )

2019-03-07 16:29:06 +01:00

INSTALL.rst

Removed core

2019-03-13 15:49:57 +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

README

2019-03-13 09:44:46 +01:00

REPLACE

Develop (#15 )

2019-03-07 16:29:06 +01:00

TODO

added swap_mos.irp.f

2019-03-11 12:22:44 +01:00

README.md

Quantum Package 2.0

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
https://arxiv.org/abs/1902.08154