Jaguar (software)
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Computational Chemistry | |
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License | Commercial |
Website | https://www.schrodinger.com/jaguar |
Jaguar is a
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:
- 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 statesearch
- 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 orbitalsetc.)
- prediction of various molecular properties (multipole moments, polarizabilities, vibrational frequenciesetc.)
See also
- Quantum chemistry computer programs
References
- ^ Young, David (2001). "Appendix A. A.2.5 Jaguar". Computational Chemistry. Wiley-Interscience. p. 337.
- .
- S2CID 32730211.
- .
- doi:10.1063/1.469615.