Pinned Repositories
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.
cheMVP
Vector graphic molecule viewer
ConcordantModes
The Concordant Mode Approach utilizes lower level of theory normal modes to compute higher level force constants at a fraction of the cost!
janus
Python library for adaptive QM/MM methods
optavc
Parallel finite difference optimization and hessians from arbitrary single point energies
PES-Learn
Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
pesplot
Quax
Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.
sedre
A lightweight parser for computational quantum chemistry
summer-program
Repository for all summer program related programs
Center for Computational Quantum Chemistry's Repositories
CCQC/PES-Learn
Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
CCQC/Quax
Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.
CCQC/summer-program
Repository for all summer program related programs
CCQC/janus
Python library for adaptive QM/MM methods
CCQC/ConcordantModes
The Concordant Mode Approach utilizes lower level of theory normal modes to compute higher level force constants at a fraction of the cost!
CCQC/cheMVP
Vector graphic molecule viewer
CCQC/MolSym
I can't believe it's NonAbelian!
CCQC/optavc
Parallel finite difference optimization and hessians from arbitrary single point energies
CCQC/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.
CCQC/extrap
Simple CBS extrapolation & utility script for creating focal point tables.
CCQC/pesplot
CCQC/sedre
A lightweight parser for computational quantum chemistry