JAGUAR
Encyclopedia
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
.
Ab initio quantum chemistry methods
Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initiowas first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene.The background is described by Parr...
quantum chemistry
Quantum chemistry
Quantum chemistry is a branch of chemistry whose primary focus is the application of quantum mechanics in physical models and experiments of chemical systems...
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
Schrodinger (company)
Schrodinger, Inc. is a company that specializes in computational drug discovery. The two main offices are in Portland, OR and New York, NY. The company makes significant contributions to the science of computational drug design, and their software is used by many pharmaceutical companies and...
.
Features
- treatment of systems using the Hartree–Fock (RHF, UHF, ROHF) procedure and density functional theoryDensity functional theoryDensity functional theory is a quantum mechanical modelling method used in physics and chemistry to investigate the electronic structure of many-body systems, in particular atoms, molecules, and the condensed phases. With this theory, the properties of a many-electron system can be determined by...
(LDA, gradient-corrected, and a number of hybrid functionals) - excited states using configuration interactionConfiguration interactionConfiguration interaction is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer approximation for a quantum chemical multi-electron system. Mathematically, configuration simply describes the linear combination...
(CIS) after Hartree–Fock calculations - local second-order Møller–Plesset perturbation theory
- Generalized valence bondGeneralized valence bondThe generalized valence bond method is one of the simplest and oldest valence bond method that uses flexible orbitals in the general way used by modern valence bond theory. The method was developed by the group of William A...
perfect-pairing (GVB-PP) calculations