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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 more details.

If you have comments or suggestions, email sherrill@gatech.edu.