GAMESS (US)

GAMESS (US)
Developer(s) Iowa State University Quantum Chemistry Group
Operating system Linux, FreeBSD, Unix and like operating systems, Microsoft Windows, Mac OS X
Type Computational Chemistry
License No cost license
Website http://www.msg.chem.iastate.edu/gamess/index.html

GAMESS (US) is a computational chemistry software program that stands for General Atomic and Molecular Electronic Structure System.[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. GAMESS (US) source code is available at no cost, but is not considered open source, because of license restrictions.

Capabilities

Summary of some basic GAMESS (US) capabilities
(C - conventional integrals storage, D - direct AO integration, p - parallel execution, F - Fragment MO compatibility)
SCFTYP= RHFROHFUHFGVBMCSCF
Energy CDpF CDpF CDp CDp CDpF
analytic gradient CDpF CDpF CDp CDp CDpF
numerical Hessian CDpF CDp CDp CDp CDp
analytic Hessian CDp CDp - CDp CDp
MP2 energy CDpF CDpF CDp - CDp
MP2 gradient CDpF Dp CDp - -
CI energy CDp CDp - CDp CDp
CI gradient CD - - - -
CC energy CDpF CDF - - -
EOM energy CD CD - - -
DFT energy CDpF CDp CDp - -
DFT gradient CDpF CDp CDp - -
MOPAC energy yes yes yes yes -
MOPAC gradient yes yes yes - -

GAMESS (US) can perform a number of general computational chemistry calculations, including Hartree–Fock, 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/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/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 portion of the code should do an ROHF calculation and quit if the result does not converge in 30 iterations. The output is in an English language text file.[7]

See also

References

  1. ↑ Young, David C. (2001). "Appendix A. A.2.3 GAMESS". Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems. Wiley-Interscience. p. 335. doi:10.1002/0471220655. ISBN 978-0-471-33368-5.
  2. ↑ Schmidt, Michael W.; Baldridge, Kim K.; Boatz, Jerry A.; Elbert, Steven T.; Gordon, Mark S.; Jensen, Jan H.; Koseki, Shiro; Matsunaga, Nikita; Nguyen, Kiet A.; Su, Shujun; Windus, Theresa L.; Dupuis, Michel; Montgomery, John A. (1993). "General atomic and molecular electronic structure system". Journal of Computational Chemistry 14 (11): 1347–1363. doi:10.1002/jcc.540141112. This is one of the most cited chemistry articles
  3. ↑ Gordon, Mark S.; Schmidt, Michael W. (2005). "Advances in electronic structure theory: GAMESS a decade later". In Dykstra, C. E.; Frenking, G.; Lim, K. S.; Scusaria, G. E. Theory and Applications of Computational Chemistry, the first 40 years (PDF). Amsterdam: Elsevier. doi:10.1016/B978-044451719-7/50084-6. ISBN 978-0-444-51719-7.
  4. ↑ Schmidt, Michael W.; Baldridge, Kim K.; Boatz, Jerry A.; Jensen, Jan H.; Koseki, Shiro; Gordon, Mark S.; Nguyen, Kiet A.; Windus, Theresa L.; Elbert, Stephen T. (1990). "General Atomic and Molecular Electronic Structure System (GAMESS)". QCPE Bulletin 10: 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, Yuri Alexeev, Pooja Arora, Andrey Asadchev, Rob Bell, Pradipta Bandyopadhyay, Jonathan Bentz, 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, Mark Freitag, 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, And Yuriko Aoki, Hirotoshi Mori And 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. ↑ Gordon Research Group. "GAMESS Manual (Introduction)" (PDF).
  7. ↑ Gordon Research Group. "GAMESS Manual (Input)" (PDF).

External links

This article is issued from Wikipedia - version of the Tuesday, April 05, 2016. The text is available under the Creative Commons Attribution/Share Alike but additional terms may apply for the media files.