JAGUAR

JAGUAR is an ab initio quantum chemistry package for both gas and solution phase calculations, with strength in treating metal-containing systems. It is commercial software marketed by the company Schrödinger Inc.

Features

 * treatment of systems using the Hartree-Fock (RHF, UHF, ROHF) procedure and Density functional theory (LDA, gradient-corrected, and a number of hybrid functionals)
 * excited states using Configuration interaction (CIS) after Hartree-Fock calculations
 * local second-order Møller-Plesset perturbation theory
 * Generalized valence bond perfect-pairing (GVB-PP) calcualtions