PSI (computational Chemistry)

PSI (computational Chemistry)

PSI is an ab initio computational chemistry package originally written by the research group of Henry F. Schaefer, III (University of Georgia). It performs high-accuracy quantum computations on small to medium-sized molecules.

PSI4 is the latest release of the program package - it is open source, released as free under the GPL through SourceForge. Primary development is currently conducted by Daniel Crawford (Virginia Tech), David Sherrill (Georgia Tech), Edward Valeev (Virginia Tech), and Rollin King (Bethel University).