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) calculations

See also

• Quantum chemistry computer programs

References

External links

Read More