Search the Sherrill Group
The Sherrill group is one of the primary developers of the free,
open-source quantum chemistry package
PSI. This package focuses on
high-accuracy computations on small molecules, featuring methods
such as CASSCF, multi-reference CI, and coupled cluster theory.
The latest version, PSI4, has added very efficient new density-fitted
code for Hartree-Fock, Density Functional Theory (DFT), and Second-Order
Perturbation Theory (MP2). We have very efficient code to perform
energy component analysis for intermolecular interactions via Symmetry
Adapted Perturbation Theory (SAPT). PSI4 is also very user-friendly and
makes it easy to automate complex tasks.
See the PSI Webpage for
If you have comments or suggestions, email