Jaguar (software)

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

Developer(s)	Schrödinger Inc.
Operating system	Linux, Microsoft Windows, Mac OS X
Type	Computational Chemistry
License	Commercial
Website	https://www.schrodinger.com/jaguar

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

• Chemistry portal

• Quantum chemistry computer programs