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词条 GAMESS (US)
释义

  1. Abilities

  2. See also

  3. References

  4. External links

{{Infobox software
|logo = Gamess small.png
|name =
|developer = Iowa State University Quantum Chemistry Group
|released = {{Start date and age|1977|10|01|df=yes}}
|latest release version = Apr 20, 2017
|latest release date = {{Start date and age|2017|4|20}}
|latest preview version =
|latest preview date =
|status = Active
|programming language = FORTRAN 77, C
|operating system = Windows; Unix, Unix-like: Linux, FreeBSD, Mac OS X
|language = English
|genre = Computational chemistry
|license = Proprietary freeware
|website = {{URL|www.msg.chem.iastate.edu/gamess}}
}}

General Atomic and Molecular Electronic Structure System (GAMESS (US)) is computer software for computational chemistry program.[1][2][3][4][5] The original code started on October 1, 1977 as a National Resources for Computations in Chemistry project.[6] In 1981, the code base split into GAMESS (US) and GAMESS (UK) variants, which now differ significantly. GAMESS (US) is maintained by the members of the Gordon Research Group at Iowa State University.[7] GAMESS (US) source code is available as source-available freeware, but is not open-source software, due to license restrictions.

Abilities

Summary of some basic GAMESS (US) abilities
C – conventional integrals storage
D – direct atomic orbital (AO) integration
p – parallel execution
F – Fragment MO compatibility
SCFTYP= RHF ROHF UHF GVB MCSCF
EnergyCDpF}}CDpF}}CDpF}}CDp}}CDpF}}
Analytic gradientCDpF}}CDpF}}CDpF}}CDp}}CDpF}}
Numerical HessianCDpF}}CDp}}CDp}}CDp}}CDp}}
Analytic HessianCDpF}}CDpF}}CDpF}}CDp}}Dp}}
MP2 energyCDpF}}CDpF}}CDp}} {{no}}CDp}}
MP2 gradientCDpF}}Dp}}CDp}} {{no}} {{no}}
CI energyCDpF}}CDp}} {{no}}CDp}}CDp}}
CI gradientCD}} {{no}} {{no}} {{no}} {{no}}
CC energyCDpF}}CDF}} {{no}} {{no}} {{no}}
EOM energyCD}}CD}} {{no}} {{no}} {{no}}
DFT energyCDpF}}CDp}}CDpF}} {{no}} {{no}}
DFT gradientCDpF}}CDp}}CDpF}} {{no}} {{no}}
TD-DFT energyCDpF}} {{no}}CDpF}} {{no}} {{no}}
TDDFT gradientCDpF}} {{no}} {{no}} {{no}} {{no}}
MOPAC energy {{yes}} {{yes}} {{yes}} {{yes}} {{no}}
MOPAC gradient {{yes}} {{yes}} {{yes}} {{no}} {{no}}

GAMESS (US) can perform several general computational chemistry calculations, including Hartree–Fock method, density functional theory (DFT), generalized valence bond (GVB), and multi-configurational self-consistent field (MCSCF). Correlation corrections after these SCF calculations can be estimated by configuration interaction (CI), second order Møller–Plesset perturbation theory (MP2), and coupled cluster (CC) theory. Solvent effect can be considered using quantum mechanics and molecular mechanics through discrete effective fragment potentials or continuum models (such as PCM). Relativistic corrections can be calculated, including third order Douglas-Kroll scalar terms.

While the program does not directly perform molecular mechanics, it can do mixed quantum mechanics and molecular mechanics calculations through effective fragment potentials or through an interface with the Tinker code. The fragment molecular orbital method can be used to treat large systems, by dividing them into fragments.

It can also be interfaced with the valence bond VB2000 and XMVB programs and the Natural Bond Orbital (NBO) population analysis program.

The input files use a keyword based scheme. For example, $CONTRL SCFTYP=ROHF MAXIT=30 $END, which specifies that the SCF part of the code should do a restricted open-shell Hartree–Fock (ROHF) calculation and quit if the result does not converge in 30 iterations. The output is in an English language text file.[8]

See also

  • GAMESS (UK)
  • PC GAMESS, Firefly
  • List of quantum chemistry and solid state physics software

References

1. ^{{cite book |title =Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems| first1= David C. |last1= Young |publisher= Wiley-Interscience |year= 2001 |isbn= 978-0-471-33368-5 |doi= 10.1002/0471220655|chapter= Appendix A. A.2.3 GAMESS |page=335}}
2. ^{{cite journal |doi= 10.1002/jcc.540141112 |title= General atomic and molecular electronic structure system |year= 1993 |last1= Schmidt |first1= Michael W. |last2= Baldridge |first2= Kim K. |last3= Boatz |first3= Jerry A. |last4= Elbert |first4= Steven T. |last5= Gordon |first5= Mark S. |last6= Jensen |first6= Jan H. |last7= Koseki |first7= Shiro |last8= Matsunaga |first8= Nikita |last9= Nguyen |first9= Kiet A. |journal= Journal of Computational Chemistry |volume= 14 |pages= 1347–1363 |issue= 11 |last10= Su |first10= Shujun |last11= Windus |first11= Theresa L. |last12= Dupuis |first12= Michel |last13= Montgomery |first13= John A.}} This is one of the most cited chemistry articles
3. ^{{cite book| first1= Mark S. |last1=Gordon |first2= Michael W. |last2=Schmidt |pages=1167–1189|chapter= Advances in electronic structure theory: GAMESS a decade later |chapter-url=http://www.msg.ameslab.gov/gamess/gamess_manual/gamess-05.pdf |title= Theory and Applications of Computational Chemistry, the first 40 years |publisher= Elsevier |doi=10.1016/B978-044451719-7/50084-6|editor1-first=C. E. |editor1-last=Dykstra |editor2-first= G.|editor2-last= Frenking|editor3-first= K. S.|editor3-last= Lim |editor4-first= G. E.|editor4-last= Scusaria |location= Amsterdam |year= 2005 |isbn= 978-0-444-51719-7}}
4. ^{{Cite journal |last8=Windus|first8=Theresa L. |last1= Schmidt |first1= Michael W. |last2= Baldridge |first2= Kim K. |last3= Boatz |first3= Jerry A. |last4= Jensen |first4= Jan H. |last5= Koseki |first5= Shiro |last6= Gordon |first6= Mark S. |last7= Nguyen |first7= Kiet A. |last9= Elbert |first9= Stephen T.|title= General Atomic and Molecular Electronic Structure System (GAMESS)|journal= QCPE Bulletin| volume =10|year= 1990|pages= 52–54|issn=0889-7514|oclc=7963600}}
5. ^As of December 2014, the GAMESS code lists its contributors as: Michael W. Schmidt, Kimberly K. Baldridge, Jerry A. Boatz, Stephen T. Elbert, Mark S Gordon, Jan H. Jensen, Shiro Koseki, Nikita Matsunaga, Kiet A. Nguyen, Shujun J. Su, Theresa L. Windus, Michel Dupuis, John A. Montgomery, Ivana Adamovic, Christine Aikens, [https://www.alcf.anl.gov/staff-directory/yuri-alexeev Yuri Alexeev], Pooja Arora, Andrey Asadchev, Rob Bell, Pradipta Bandyopadhyay, Jonathan Bentz, [https://www.linkedin.com/in/brettbode Brett Bode], Kurt Brorsen, Caleb Carlin, Galina Chaban, Wei Chen, Cheol Ho Choi, Paul Day, Albert Defusco, Nuwan Desilva, Tim Dudley, Dmitri Fedorov, Graham Fletcher, [https://www.creighton.edu/ccas/chemistry/facultystaff/facultystaff/markfreitag/ Mark Freitag], [https://www.researchgate.net/profile/Kurt_Glaesemann Kurt Glaesemann], Dan Kemp, Grant Merrill, Noriyuki Minezawa, Jonathan Mullin, Takeshi Nagata, Sean Nedd, Heather Netzloff, Bosiljka Njegic, Ryan Olson, Mike Pak, Spencer Pruitt, Luke Roskop, Jim Shoemaker, Lyudmila Slipchenko, Tony Smith, Sarom Sok, Jie Song, Tetsuya Taketsugu, Simon Webb, Peng Xu, Soohaeng Yoo, Federico Zahariev, Joe Ivanic, Aaron West, Laimutis Bytautas, Klaus Ruedenberg, Kimihiko Hirao, Takahito Nakajima, Takao Tsuneda, Muneaki Kamiya, Susumu Yanagisawa, Kiyoshi Yagi, Mahito Chiba, Seiken Tokura, Naoaki Kawakami, Frank Jensen, Visvaldas Kairys, Hui Li, Walt Stevens, David Garmer, Benedetta Mennucci, Jacopo Tomasi, Henry Kurtz, Prakashan Korambath, Toby Zeng, Mariusz Klobukowski, Mark Spackman, Hiroaki Umeda, Kazuo Kitaura, Karol Kowalski, Marta Wloch, Jeffrey Gour, Jesse Lutz, Wei Li, Piotr Piecuch, Monika Musial, Stanislaw Kucharski, Olivier Quinet, Benoit Champagne, Bernard Kirtman, Kazuya Ishimura, Michio Katouda, Shigeru Nagase, Anna Pomogaeva, Dan Chipman, Haruyuki Nakano, Feng Long Gu, Jacek Korchowiec, Marcin Makowski, Yuriko Aoki, Hirotoshi Mori, Eisaku Miyoshi, Tzvetelin Iordanov, Chet Swalina, Jonathan Skone, Sharon Hammes-Schiffer, Masato Kobayashi, Tomoko Akama, Tsuguki Touma, Takeshi Yoshikawam Yasuhiro Ikabata, Hiromi Nakai, Shuhua Li, Peifeng Su, Dejun Si, Nandun Thellamurege, Yali Wang, Hui Li, Roberto Peverati, Kim Baldridge, Maria Barysz, Casper Steinmann, Hiroya Nakata, Yoshio Nishimoto, Stephan Irle.
6. ^{{cite web |title=GAMESS Manual (Introduction) |url=http://www.msg.chem.iastate.edu/gamess/GAMESS_Manual/intro.pdf |author= Gordon Research Group}}
7. ^{{cite web|url=http://www.msg.chem.iastate.edu/|title=Gordon Group/GAMESS Homepage|website=www.msg.chem.iastate.edu}}
8. ^{{cite web|title=GAMESS Manual (Input)|url=http://www.msg.chem.iastate.edu/gamess/GAMESS_Manual/input.pdf |author= Gordon Research Group}}

External links

  • {{Official website|www.msg.chem.iastate.edu/gamess}}
  • {{URL|1=https://groups.google.com/group/gamess?hl=en |2=GAMESS Google Group}}
  • {{URL|1=http://molecularmodelingbasics.blogspot.com/ |2=Jan Jensen's blog with some GAMESS tutorials}}
  • {{URL|1=http://www.msg.chem.iastate.edu/gamess/documentation.html |2=GAMESS-US Documentation}}
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