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Developer(s) | Schrödinger Inc. |
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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).
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:
This article has multiple issues. Please help
improve it or discuss these issues on the
talk page. (
Learn how and when to remove these template messages)
|
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).
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: