![]() generalized valence bond perfect-pairing (GVB-PP) and GVB-LMP2 calculations.local second-order Møller–Plesset perturbation theory (LMP2).Hartree–Fock ( RHF, UHF, ROHF) and density functional theory ( LDA, gradient-corrected, dispersion-corrected, and hybrid functionals).The current version includes the following functionality: As a result, calculations are faster with little loss in accuracy. This approximation can be applied to computationally expensive integral operations present in most quantum chemical calculations. The current version is Jaguar 10.4 (2020).Ī distinctive feature of Jaguar is its use of the pseudospectral approximation. 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 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). It is commercial software marketed by the company Schrödinger. Jaguar is a computer software package used for ab initio quantum chemistry calculations for both gas and solution phases. ![]() ( Learn how and when to remove this template message) ( July 2019) ( Learn how and when to remove this template message) It may require cleanup to comply with Wikipedia's content policies, particularly neutral point of view. A major contributor to this article appears to have a close connection with its subject.
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