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alchemy.jl

cma_benchmarker

Code which automates Concordant Mode Approach (CMA) benchmarking to support rapid method development.

concordantmodes

The Concordant Mode Approach utilizes lower level of theory normal modes to compute higher level force constants at a fraction of the cost!

cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

fermi.jl

Fermi quantum chemistry program

gaussianbasis.jl

Package to handle integrals over Gaussian-type atomic orbitals.

irreduciblerepresentationmatrices

Irreducible representation matrices for the molecular point groups found in Cotton's "Chemical Applications of Group Theory"

molecules.jl

molsym

I can't believe it's NonAbelian!

nasymmetry

Non-Abelian Symmetry

psi4

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

qcelemental

Periodic table, physical constants, and molecule parsing for quantum chemistry.

tensorkit.jl

A Julia package for large-scale tensor computations, with a hint of category theory

wicked

A Wick theorem kernel written in C++ and interfaced with Python