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) calculations