JAGUAR is an ab initio quantum chemistry package for both gas and solution phase calculations, with strength in treating metal-containing systems.[1] 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
References
- ^ Computational Chemistry, David Young, Wiley-Interscience, 2001. Appendix A. A.2.5 pg 337, Jaguar
