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Center for Computational Quantum Chemistry's Projects

ccqc.github.io icon ccqc.github.io

Research group website for Henry F. Schaefer III, director of the Center of Computational Quantum Chemistry, a part of the Department of Chemistry at the University of Georgia.

concordantmodes icon concordantmodes

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

extrap icon extrap

Simple CBS extrapolation & utility script for creating focal point tables.

janus icon janus

Python library for adaptive QM/MM methods

molsym icon molsym

I can't believe it's NonAbelian!

optavc icon optavc

Parallel finite difference optimization and hessians from arbitrary single point energies

pes-learn icon pes-learn

Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces

quax icon quax

Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.

sedre icon sedre

A lightweight parser for computational quantum chemistry

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