Jaguar (software)
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Jaguar is a computer software package used for ab initio quantum chemistry calculations for both gas and solution phases.[1] 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 (referring to the so-called pseudospectral generalized valence bond method that the program featured).
Jaguar is a component of two other Schrödinger products: Maestro, which provides the graphical user interface to Jaguar, and a QM/MM program QSite, which uses Jaguar as its quantum-chemical engine. The current version is Jaguar 10.4 (2020).
Features
A distinctive feature of Jaguar is its use of the pseudospectral approximation.[2] 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.[3][4][5]
The current version includes the following functionality:
- Hartree–Fock (RHF, UHF, ROHF) and density functional theory (LDA, gradient-corrected, dispersion-corrected, and hybrid functionals)
- local second-order Møller–Plesset perturbation theory (LMP2)
- generalized valence bond perfect-pairing (GVB-PP) and GVB-LMP2 calculations
- prediction of excited states using configuration interaction (CIS) and time-dependent density functional theory (TDDFT)
- geometry optimization and transition state search
- solvation calculations based on the Poisson–Boltzmann equation
- prediction of infrared (IR), nuclear magnetic resonance (NMR), ultraviolet (UV), and vibrational circular dichroism (VCD) spectra
- pKa prediction
- generation of various molecular surfaces (electrostatic potential, electron density, molecular orbitals etc.)
- prediction of various molecular properties (multipole moments, polarizabilities, vibrational frequencies etc.)
See also
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