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- W2000815209 abstract "Jaguar is an ab initio quantum chemical program that specializes in fast electronic structure predictions for molecular systems of medium and large size. Jaguar focuses on computational methods with reasonable computational scaling with the size of the system, such as density functional theory (DFT) and local second‐order Møller–Plesset perturbation theory. The favorable scaling of the methods and the high efficiency of the program make it possible to conduct routine computations involving several thousand molecular orbitals. This performance is achieved through a utilization of the pseudospectral approximation and several levels of parallelization. The speed advantages are beneficial for applying Jaguar in biomolecular computational modeling. Additionally, owing to its superior wave function guess for transition‐metal‐containing systems, Jaguar finds applications in inorganic and bioinorganic chemistry. The emphasis on larger systems and transition metal elements paves the way toward developing Jaguar for its use in materials science modeling. The article describes the historical and new features of Jaguar, such as improved parallelization of many modules, innovations in ab initio pKa prediction, and new semiempirical corrections for nondynamic correlation errors in DFT. Jaguar applications in drug discovery, materials science, force field parameterization, and other areas of computational research are reviewed. Timing benchmarks and other results obtained from the most recent Jaguar code are provided. The article concludes with a discussion of challenges and directions for future development of the program. © 2013 Wiley Periodicals, Inc." @default.
- W2000815209 created "2016-06-24" @default.
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- W2000815209 date "2013-07-04" @default.
- W2000815209 modified "2023-10-14" @default.
- W2000815209 title "Jaguar: A high‐performance quantum chemistry software program with strengths in life and materials sciences" @default.
- W2000815209 cites W1532494422 @default.
- W2000815209 cites W1547036528 @default.
- W2000815209 cites W1912930600 @default.
- W2000815209 cites W1963731158 @default.
- W2000815209 cites W1963813830 @default.
- W2000815209 cites W1964370181 @default.
- W2000815209 cites W1964577547 @default.
- W2000815209 cites W1965537576 @default.
- W2000815209 cites W1965540483 @default.
- W2000815209 cites W1965729513 @default.
- W2000815209 cites W1966182479 @default.
- W2000815209 cites W1966219133 @default.
- W2000815209 cites W1968226184 @default.
- W2000815209 cites W1969231606 @default.
- W2000815209 cites W1969364584 @default.
- W2000815209 cites W1971063822 @default.
- W2000815209 cites W1971275758 @default.
- W2000815209 cites W1971989435 @default.
- W2000815209 cites W1972440495 @default.
- W2000815209 cites W1973470895 @default.
- W2000815209 cites W1975347365 @default.
- W2000815209 cites W1975708211 @default.
- W2000815209 cites W1976636769 @default.
- W2000815209 cites W1977188687 @default.
- W2000815209 cites W1978608443 @default.
- W2000815209 cites W1979206729 @default.
- W2000815209 cites W1979680610 @default.
- W2000815209 cites W1979769141 @default.
- W2000815209 cites W1981335245 @default.
- W2000815209 cites W1982768906 @default.
- W2000815209 cites W1983436447 @default.
- W2000815209 cites W1983519846 @default.
- W2000815209 cites W1984481443 @default.
- W2000815209 cites W1985224272 @default.
- W2000815209 cites W1986240377 @default.
- W2000815209 cites W1986500103 @default.
- W2000815209 cites W1988306316 @default.
- W2000815209 cites W1990316433 @default.
- W2000815209 cites W1993013485 @default.
- W2000815209 cites W1993077801 @default.
- W2000815209 cites W1993936793 @default.
- W2000815209 cites W1994325879 @default.
- W2000815209 cites W1995125384 @default.
- W2000815209 cites W1995154550 @default.
- W2000815209 cites W1997007405 @default.
- W2000815209 cites W1997151511 @default.
- W2000815209 cites W1997544095 @default.
- W2000815209 cites W1997624855 @default.
- W2000815209 cites W1998669175 @default.
- W2000815209 cites W1998949407 @default.
- W2000815209 cites W1999370742 @default.
- W2000815209 cites W1999396897 @default.
- W2000815209 cites W1999848286 @default.
- W2000815209 cites W2000998941 @default.
- W2000815209 cites W2001285344 @default.
- W2000815209 cites W2001330182 @default.
- W2000815209 cites W2002306906 @default.
- W2000815209 cites W2002458791 @default.
- W2000815209 cites W2002552082 @default.
- W2000815209 cites W2003316866 @default.
- W2000815209 cites W2003985145 @default.
- W2000815209 cites W2005051896 @default.
- W2000815209 cites W2005220728 @default.
- W2000815209 cites W2006450060 @default.
- W2000815209 cites W2006787354 @default.
- W2000815209 cites W2007647898 @default.
- W2000815209 cites W2008454541 @default.
- W2000815209 cites W2008648807 @default.
- W2000815209 cites W2009180886 @default.
- W2000815209 cites W2009458392 @default.
- W2000815209 cites W2009731341 @default.
- W2000815209 cites W2012522591 @default.
- W2000815209 cites W2013111372 @default.
- W2000815209 cites W2013792632 @default.
- W2000815209 cites W2014438322 @default.
- W2000815209 cites W2015002824 @default.
- W2000815209 cites W2015115007 @default.
- W2000815209 cites W2015888766 @default.
- W2000815209 cites W2016112438 @default.
- W2000815209 cites W2016525134 @default.
- W2000815209 cites W2017457213 @default.
- W2000815209 cites W2018032278 @default.
- W2000815209 cites W2019750909 @default.