Psi3

PSI3 is the latest release of the PSI quantum chemistry program package. PSI3 is released free under the GPL. It performs high-accuracy quantum computations on small to medium-sized molecules.

PSI3's current capabilities include Hartree-Fock, coupled cluster, complete-active-space self-consistent-field, and multi-reference configuration interaction methods. Several methods are available for computing excited electronic states, including configuration interaction singles (CIS), the random phase approximation (RPA), and equation-of-motion coupled cluster (EOM-CCSD). PSI3 also includes the explicitly-correlated MP2-R12 method and the ability to compute the Born-Oppenheimer diagonal correction using configuration interaction wavefunctions.

The PSI package originated in the research group of H. F. Schaefer (University of Georgia). Primary development is currently conducted by Daniel Crawford (Virginia Tech), David Sherrill (Georgia Tech), Edward Valeev (Georgia Tech), and Rollin King (Bethel University).

--CDS 12:59, 3 Jun 2005 (UTC)

External links

• PSI3 homepage