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

Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces

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

Parallel finite difference optimization and hessians from arbitrary single point energies

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.

Repository for all summer program related programs

Vector graphic molecule viewer

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

A lightweight parser for computational quantum chemistry