Jaguar (software) explained

Jaguar
Developer:Schrödinger Inc.
Operating System:Linux, Microsoft Windows, Mac OS X
Genre: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

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:

See also

External links

Notes and References

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