Jaguar (software)

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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 an ab initio quantum chemistry package for both gas and solution phase calculations, with strength in treating metal-containing systems.[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 an essential component of two other Schrödinger products. The program Maestro provides the graphical user interface to Jaguar, and a QM/MM program QSite 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 complete much faster at a negligible loss of accuracy.[3][4][5]

The current version Jaguar 8.0 includes the following capabilities:

Known version history[edit]

  • 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. ^ Computational Chemistry, David Young, Wiley-Interscience, 2001. Appendix A. A.2.5 pg 337, Jaguar
  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. doi:10.1021/jp9825157. 
  5. ^ Lado, F.; Lomba, E.; Lombardero, M. (1995). "Integral equation algorithm for fluids of fully anisotropic molecules". The Journal of Chemical Physics. 103 (1): 481. Bibcode:1995JChPh.103..481L. doi:10.1063/1.469615. 

External links[edit]