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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
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config
Added EPYC config file
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data
NCSU ECP and Basis set (#41)
2019-05-28 15:39:09 +02:00
docs
Updated research.bib
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etc
Fixed local.rc
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external
Added error messages in davidson slave
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include
Initial commit
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lib
Added missing gitignore files
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man
Typo
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ocaml
Merge branch 'dev-lct' into dev-lcpq
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plugins
Develop (#15)
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scripts
Removed install and uninstall from create_executables_list.sh
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share
Added missing gitignore files
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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
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.gitattributes
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.gitignore
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.travis.yml
Added external directory
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CITATION.cff
Initial commit
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configure
Merge branch 'dev-lct' into dev-lcpq
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GITHUB.md
Develop (#15)
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INSTALL.rst
Removed core
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LICENSE
Initial commit
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Makefile
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quantum_package.rc
Initial commit
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README.md
README
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REPLACE
Develop (#15)
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TODO
added swap_mos.irp.f
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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

QP

Getting started

Build status

  • Master master build status
  • Development dev build status
  • Documentation Documentation Status

Credits

Description
Open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected CI methods and multi-reference PT2.
https://quantumpackage.github.io/qp2/
Readme AGPL-3.0 Cite this repository 63 MiB
Languages
Fortran 89.6%
OCaml 4.4%
Python 2.9%
C 1.6%
Shell 0.9%
Other 0.5%