Pinned repositories

  1. psi4

    Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

    C++ 245 198

  2. psi4numpy

    Combining Psi4 and Numpy for education and development.

    Jupyter Notebook 66 46

  3. psi1

    The original Psi 1.0 release from the 1980s.

  • Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

    C++ 245 198 LGPL-3.0 Updated Oct 23, 2018
  • tools for managing Psi4

    Shell 4 4 GPL-2.0 Updated Oct 22, 2018
  • Combining Psi4 and Numpy for education and development.

    Jupyter Notebook 66 46 Updated Aug 27, 2018
  • Sphinx theme (extension to cloud) for Psi4 documentation

    Python LGPL-3.0 Updated Aug 17, 2018
  • logos, pictures, posters for the Psi4 project

    PostScript Updated Jul 24, 2018
  • Miguel A.L. Marques's Exchange-correlation functionals for density-functional theory wrapped in CMake

    C 1 MPL-2.0 Updated Jul 17, 2018
  • CSS 63 Updated Jun 27, 2018
  • Anthony Stone's Gaussian Distributed Multipole Analysis wrapped in CMake

    Fortran GPL-2.0 Updated Jun 17, 2018
  • Curiosities and wonders from Psi's past

    C++ Updated Apr 27, 2018
  • libefp

    Forked from ilyak/libefp

    Parallel implementation of the Effective Fragment Potential (EFP) method

    C 10 Updated Sep 4, 2017
  • integrating Psi4 with WebMO

    Perl 2 1 Updated Aug 10, 2017
  • Archive for beta1, beta2, beta3, beta4, beta5, 1.0 Psi4 (see psi4/psi4 for active development)

    C++ Updated May 27, 2017
  • AcesIII electron repulsion integrals

    Fortran 1 GPL-2.0 Updated May 9, 2017
  • Wolf, Reiher, and Hess's Douglas-Kroll-Hess relativistic correction

    Fortran LGPL-3.0 Updated May 9, 2017
  • deprecated modules still buildable upon request

    C++ 1 GPL-2.0 Updated Mar 1, 2017
  • Psi2 source code.

    Fortran 1 Updated Nov 8, 2016
  • The original Psi 1.0 release from the 1980s.

    Updated Nov 8, 2016
  • Massively Parallel Direct Fock Builder

    C 1 GPL-2.0 Updated Oct 19, 2016
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