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] The original code started on October 1, 1977 as a National Resources for Computations in Chemistry project.[5] 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.

Contents

Capabilities

Summary of some basic GAMESS (US) capabilities
(C - conventional integrals storage, D - direct AO integration, p - parallel execution, F - Fragment MO compatibility)
SCFTYP= RHF ROHF UHF GVB MCSCF
Energy CDpF CDp CDp CDp CDpF
analytic gradient CDpF CDp CDp CDp CDpF
numerical Hessian CDpF CDp CDp CDp CDp
analytic Hessian CDp CDp - CDp CDp
MP2 energy CDpF CDp CDp - CDp
MP2 gradient CDpF Dp CDp - -
CI energy CDp CDp - CDp CDp
CI gradient CD - - - -
CC energy CDpF - - - -
EOM energy 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, and coupled cluster 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.

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 978-0471333685. 
  2. ^ Schmidt, Michael W.; Baldridge, Kim K.; Boatz, Jerry A.; Elbert, Steven T.; Gordon, Mark S.; Jensen, Jan H.; Koseki, Shiro; Matsunaga, Nikita et al. (1993). "General atomic and molecular electronic structure system". Journal of Computational Chemistry 14 (11): 1347–1363. doi:10.1002/jcc.540141112. 
  3. ^ Gordon, Mark S.; Schmidt, Michael W. (2005). "Advances in electronic structure theory: GAMESS a decade later". In C. E. Dykstra, G. Frenking. K. S. Lim and G. E. Scusaria. Theory and Applications of Computational Chemistry, the first 40 years. Amsterdam: Elsevier. ISBN 978-0444517197. 
  4. ^ As of March 2010, the GAMESS code lists its contributors as: Michael Schmidt, Kimberly Baldridge, Jerry Boatz, Stephen Elbert, Mark Gordon, Jan Jensen, Shiro Koseki, Nikita Matsunaga, Kiet Nguyen, Shujun Su, Theresa Windus, Michel Dupuis, John Montgomery, Ivana Adamovic, Christine Aikens, Yuri Alexeev, Pooja Arora, Andrey Asadchev, Rob Bell, Pradipta Bandyopadhyay, Jonathan Bentz, Brett Bode, Galina Chaban, Wei Chen, Cheol Ho Choi, Paul Day, Tim Dudley, Dmitri Fedorov, Graham Fletcher, Mark Freitag, Kurt Glaesemann, Dan Kemp, Grant Merrill, Jonathan Mullin, Takeshi Nagata, Sean Nedd, Heather Netzloff, Bosiljka Njegic, Ryan Olson, Mike Pak, Jim Shoemaker, Lyudmila Slipchenko, Sarom Sok, Jie Song, Tetsuya Taketsugu, Simon Webb, Soohaeng Yoo, Federico Zahariev, Joe Ivanic, 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, Karol Kowalski, Marta Wloch, Jeffrey Gour, Jesse Lutz, Piotr Piecuch, Monika Musial, Stanislaw Kucharski, Olivier Quinet, Benoit Champagne, Bernard Kirtman, Kazuya Ishimura And Shigeru Nagase, 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, Hiromi Nakai, Peifeng Su, Dejun Si, Yali Wang, Hui Li
  5. ^ Gordon Research Group. "GAMESS Manual (Introduction)". http://www.msg.ameslab.gov/GAMESS/GAMESS_Manual/intro.pdf. 

External links