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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/
55 Commits 30 Branches 18 Tags 62 MiB
Fortran 89.6%
OCaml 4.4%
Python 2.9%
C 1.6%
Shell 0.9%
Other 0.5%
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eginer a298349f8a fixed DFT potential for n_states gt 1
2019-02-11 17:04:44 +01:00
bin Add support for symbolic link which target qpsh 2019-01-28 11:32:06 +01:00
config optimized gfortran configuration 2019-01-25 18:59:21 +01:00
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README.md

Quantum Package

A programming environment for wave function methods

QP

Getting started

Build status

  • Master: master build status
  • Development branch : dev build status
  • Documentation [Doc Status

Credits