Intermolecular many-body expansion with QCArchive integration

Set of scripts to automate the calculation of crystal lattice energies.

I can't believe it's NonAbelian!

GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham d…

second-order rotational and vibrational perturbation theory for molecular spectroscopy

optking: A molecular geometry optimization program

A distributed compute and database platform for quantum chemistry.

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

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Many-body dispersion library

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