CCQC members have created and contribute to a large number of computational chemistry projects. A number of these have been listed here.
Psi4
Psi4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of molecular properties. We routinely perform computations with >2500 basis functions on multi-core machines.
PES-Learn
Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
Quax
Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory
Janus
Python library for adaptive QM/MM methods
Concordant Modes Approach
Utilizes lower level of theory normal modes to compute higher level force constants at a fraction of the cost
Optking
An Open Source Molecular Geometry Optimizer by R.A. King
Molsym
A python package for handling molecular symmetry.
Fermi
