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Jaguar is a computer software package used for ab initioquantum 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).

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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.

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]

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The current version Jaguar 9.7 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.)

Known version history[edit]

• Jaguar 10.4 (2020)
• Jaguar 9.7 (2017)
• Jaguar 8.0 (2013)
• Jaguar 7.9 (2012)
• Jaguar 7.8 (2011)
• Jaguar 7.7 (2010)
• Jaguar 7.6 (2009)
• Jaguar 7.5 (2008)
• Jaguar 7.0 (2007)
• Jaguar 6.5 (2006)
• Jaguar 6.0 (2005)
• Jaguar 5.5 (2004)
• Jaguar 5.0 (2003)
• Jaguar 4.2 (2002)
• Jaguar 4.1 (2001)
• Jaguar 4.0 (2000)
• Jaguar 3.5
• Jaguar 3.0

See also[edit]

References[edit]

1. ^Young, David (2001). 'Appendix A. A.2.5 Jaguar'. Computational Chemistry. Wiley-Interscience. p. 337.
2. ^Orszag, Steven A. (September 1972). 'Comparison of Pseudospectral and Spectral Approximation'. Studies in Applied Mathematics. 51 (3): 253–259. doi:10.1002/sapm1972513253.
3. ^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.
4. ^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.
5. ^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.

External links[edit]

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