JAGUAR

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

See also

* Quantum chemistry computer programs

References

External links

* [http://www.schrodinger.com/ Schrödinger Inc]