psi4

Pinned Repositories

erd
AcesIII electron repulsion integrals
Language:Fortran6 7 40
gdma
Anthony Stone's Gaussian Distributed Multipole Analysis wrapped in CMake
Language:Fortran5 7 52
GTFock
Massively Parallel Direct Fock Builder
Language:C2 7 02
psi1
The original Psi 1.0 release from the 1980s.
0 7 00
psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Language:C++1k 65 1.3k455
psi4docs
built Sphinx html documentation for Psi4
Language:HTML1 5 00
psi4meta
tools for managing Psi4
Language:Shell7 13 06
psi4numpy
Combining Psi4 and Numpy for education and development.
Language:Jupyter Notebook351 36 30160
psi4webmo
integrating Psi4 with WebMO
Language:Perl2 12 221
psicode-hugo-website
Psi4 user website psicode.org (was https://admiring-tesla-08529a.netlify.com/)
Language:HTML1 11 013

psi4's Repositories

psi4/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Language:C++1k 65 1.3k455
psi4/psi4numpy
Combining Psi4 and Numpy for education and development.
Language:Jupyter Notebook351 36 30160
psi4/psi4meta
tools for managing Psi4
Language:Shell7 13 06
psi4/erd
AcesIII electron repulsion integrals
Language:Fortran6 7 40
psi4/gdma
Anthony Stone's Gaussian Distributed Multipole Analysis wrapped in CMake
Language:Fortran5 7 52
psi4/GTFock
Massively Parallel Direct Fock Builder
Language:C2 7 02
psi4/psi4webmo
integrating Psi4 with WebMO
Language:Perl2 12 221
psi4/dkh
Wolf, Reiher, and Hess's Douglas-Kroll-Hess relativistic correction
Language:Fortran1 7 40
psi4/psi2
Psi2 source code.
Language:FORTRAN1 7 00
psi4/psi3
Psi3 source code.
Language:C++1 6 03
psi4/psi4archive
Archive for beta1, beta2, beta3, beta4, beta5, 1.0 Psi4 (see https://github.com/psi4/psi4 for active development)
Language:C++1 3 01
psi4/psi4docs
built Sphinx html documentation for Psi4
Language:HTML1 5 00
psi4/psicode-hugo-website
Psi4 user website psicode.org (was https://admiring-tesla-08529a.netlify.com/)
Language:HTML1 11 013
psi4/PsiCon2020
materials from PsiCon 2020
Language:Jupyter Notebook1 7 07
psi4/libxc
DEPRECATED since Psi4 v1.3 in favor of https://gitlab.com/libxc/libxc --- Miguel A.L. Marques's Exchange-correlation functionals for density-functional theory wrapped in CMake
Language:C0 4 41
psi4/psi1
The original Psi 1.0 release from the 1980s.
0 7 00
psi4/docker-expt
Language:Dockerfile5 0
psi4/iomp5md
place to stash libiomp5md.lib for Windows
6 0
psi4/libefp
Parallel implementation of the Effective Fragment Potential (EFP) method
Language:C7 5
psi4/psi4attic
Curiosities and wonders from Psi's past
Language:C++12 01
psi4/psi4media
logos, pictures, posters for the Psi4 project
Language:PostScript12 11
psi4/psi4pasture
deprecated modules still buildable upon request
Language:C++12 31
psi4/PsiCon2018
talks and documents from the 2018 developers' meeting at GT
7 01
psi4/python3statement.github.io
Language:CSS7 0
psi4/sphinx-psi-theme
Sphinx theme (extension to cloud) for Psi4 documentation
Language:Python7 0