Jaguar (software)
Jaguar is a computer software package used for ab initio quantum chemistry calculations for both gas and solution phases. It is commercial software marketed by the company Schrödinger. The program was originated in research groups of Richard Friesner and William Goddard and was initially called PS-GVB.
Jaguar is a component of two other Schrödinger products: Maestro, which provides the graphical user interface to Jaguar, and a QM/MM program, which uses Jaguar as its quantum-chemical engine. The current version is Jaguar 10.4.
Features
A distinctive feature of Jaguar is its use of the pseudospectral approximation. This approximation can be applied to computationally expensive integral operations present in most quantum chemical calculations. As a result, calculations are faster with little loss in accuracy.The current version includes the following functionality:
- Hartree–Fock and density functional theory
- local second-order Møller–Plesset perturbation theory
- generalized valence bond perfect-pairing and GVB-LMP2 calculations
- prediction of excited states using configuration interaction and time-dependent density functional theory
- geometry optimization and transition state search
- solvation calculations based on the Poisson–Boltzmann equation
- prediction of infrared, nuclear magnetic resonance, ultraviolet, and vibrational circular dichroism spectra
- pKa prediction
- generation of various molecular surfaces
- prediction of various molecular properties