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/
Anthony Scemama cf4f9990bc | ||
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bin | ||
config | ||
data | ||
docs | ||
etc | ||
external | ||
include | ||
lib | ||
man | ||
ocaml | ||
plugins | ||
scripts | ||
share | ||
src | ||
tests | ||
.gitattributes | ||
.gitignore | ||
.travis.yml | ||
CITATION.cff | ||
GITHUB.md | ||
INSTALL.rst | ||
LICENSE | ||
Makefile | ||
README.md | ||
REPLACE | ||
TODO | ||
configure | ||
quantum_package.rc |
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
J. Chem. Theory Comput. (2019)
https://arxiv.org/abs/1902.08154