Jaguar (software)
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| 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 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
[edit]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
[edit]References
[edit]- ^ Young, David (2001). "Appendix A. A.2.5 Jaguar". Computational Chemistry. Wiley-Interscience. p. 337.
- ^ Orszag, Steven A. (September 1972). "Comparison of Pseudospectral and Spectral Approximation". Studies in Applied Mathematics. 51 (3): 253–259. doi:10.1002/sapm1972513253.
- ^ Friesner, R A (October 1991). "New Methods For Electronic Structure Calculations on Large Molecules". Annual Review of Physical Chemistry. 42 (1): 341–367. Bibcode:1991ARPC...42..341F. doi:10.1146/annurev.pc.42.100191.002013. PMID 1747190. S2CID 32730211.
- ^ Friesner, Richard A.; Murphy, Robert B.; Beachy, Michael D.; Ringnalda, Murco N.; Pollard, W. Thomas; Dunietz, Barry D.; Cao, Yixiang (April 1999). "Correlated ab Initio Electronic Structure Calculations for Large Molecules". The Journal of Physical Chemistry A. 103 (13): 1913–1928. Bibcode:1999JPCA..103.1913F. doi:10.1021/jp9825157.
- ^ Lado, F.; Lomba, E.; Lombardero, M. (1995). "Integral equation algorithm for fluids of fully anisotropic molecules" (PDF). The Journal of Chemical Physics. 103 (1): 481. Bibcode:1995JChPh.103..481L. doi:10.1063/1.469615.