lothian

ccambit

PSI4 Plugin to Test CC Implementation Using Ambit Tensor Library

ProgrammingProjects

C++ Programming Tutorial in Chemistry

psi4

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

pycc

PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.

apyib

A complex Hartree-Fock code for calculating AATs.

CCReorganization

cctransort

PSI4 plugin to test new merged integral transformation and sorting for coupled cluster codes.

vcd

cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

EinsumsInCpp

Provides compile-time contraction pattern analysis to determine optimal tensor operation to perform.

fvno

Frozen Virtual Natural Orbitals

GQCP

The Ghent Quantum Chemistry Package for electronic structure calculations

lml

Learning Machine Learning

Mixed-precision-CCSD

Modified CCSD python code with mixed-precision

molssi-branding-guidelines

General guidelines for using MolSSI logo, colors, and fonts.

ODE

Integrators for differential equations (work in progress)

psi3

Psi3 source code.

psi4_gamess_efp

Simple PSI4 Plugin for Grabbing GAMESS MOs

psi4numpy

Combining Psi4 and Numpy for education and development.

psicode-hugo-website

Psi4 user website psicode.org (was https://admiring-tesla-08529a.netlify.com/)

QCArchive-WIREs-Paper

QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).

roa

Tools to work with psi4 for vibrational Raman optical activity

sympy

A computer algebra system written in pure Python

test-psi4-map

Testing PSI4 mapping

ugamp

Unitary-Group Closed-Shell Møller-Plesset Code

uhfno

PSI4 plugin to compute UHF natural orbitals.

vpython-jupyter

xtensor

C++ tensors with broadcasting and lazy computing

xtensor-blas

BLAS extension to xtensor