| 词条 | Jaguar (software) |
| 释义 |
}}{{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 an ab initio quantum chemistry package for both gas and solution phase calculations.[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. FeaturesA 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 Jaguar 9.7 includes the following functionality:
Known version history
See also
References1. ^{{Cite book|title=Computational Chemistry|first= David|last= Young|publisher= Wiley-Interscience|year= 2001|chapter= Appendix A. A.2.5 Jaguar|pages=337}} 2. ^{{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}} 3. ^{{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|bibcode = 1991ARPC...42..341F }} 4. ^{{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}} 5. ^{{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 }} External links
2 : Computational chemistry software|Proprietary commercial software for Linux |
| 随便看 |
|
开放百科全书收录14589846条英语、德语、日语等多语种百科知识，基本涵盖了大多数领域的百科知识，是一部内容自由、开放的电子版国际百科全书。