Jaguar (software)
{{Multiple issues|
{{news release|1=article|date=October 2013}}
{{notability|Products|date=October 2013}}
{{COI|date=July 2019}}
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{{Infobox software
|name = 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.{{Cite book|title=Computational Chemistry|first= David|last= Young|publisher= Wiley-Interscience|year= 2001|chapter= Appendix A. A.2.5 Jaguar|pages=337}} 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 [https://www.schrodinger.com/products/qsite 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.{{cite journal|last1=Orszag|first1=Steven A.|title=Comparison of Pseudospectral and Spectral Approximation|journal=Studies in Applied Mathematics|date=September 1972|volume=51|issue=3|pages=253–259|doi=10.1002/sapm1972513253}} 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.{{cite journal|last1=Friesner|first1=R A|title=New Methods For Electronic Structure Calculations on Large Molecules|journal=Annual Review of Physical Chemistry|date=October 1991|volume=42|issue=1|pages=341–367|doi=10.1146/annurev.pc.42.100191.002013|pmid=1747190 |bibcode = 1991ARPC...42..341F |s2cid=32730211 }}{{cite journal|last1=Friesner|first1=Richard A.|last2=Murphy|first2=Robert B.|last3=Beachy|first3=Michael D.|last4=Ringnalda|first4=Murco N.|last5=Pollard|first5=W. Thomas|last6=Dunietz|first6=Barry D.|last7=Cao|first7=Yixiang|title=Correlated ab Initio Electronic Structure Calculations for Large Molecules|journal=The Journal of Physical Chemistry A|date=April 1999|volume=103|issue=13|pages=1913–1928|doi=10.1021/jp9825157|bibcode=1999JPCA..103.1913F}}{{cite journal|last1=Lado|first1=F.|last2=Lomba|first2=E.|last3=Lombardero|first3=M.|title=Integral equation algorithm for fluids of fully anisotropic molecules|journal=The Journal of Chemical Physics|date=1995|volume=103|issue=1|pages=481|doi=10.1063/1.469615|bibcode = 1995JChPh.103..481L |url=http://repository.lib.ncsu.edu/bitstream/1840.2/497/1/lado_1995_journal_chemical_physics_481.pdf}}
The current version 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.)
See also
{{Portal|Chemistry}}
References
{{reflist}}
External links
- [http://www.schrodinger.com/ Schrödinger Inc]
{{Chemistry software}}