Overview
GAMESS is a program for ab initio quantum chemistry.
GAMESS can compute wave functions ranging from RHF, ROHF, UHF, GVB, and MCSCF, with CI and MP2 energy corrections available for some of these. Analytic gradients are available for these SCF functions, for automatic geometry optimisation, transition state searches, or reaction path following. Computation of the energy Hessian permits prediction of vibrational frequencies. A variety of molecular properties, ranging from simple dipole moments to frequency dependent hyperpolarizabilities may be computed.
Many basis sets are stored internally, and together with effective core potentials, all elements up to Radon may be included in molecules. Several graphics programs are available for viewing of the final results. Many of the computational functions can be performed using direct techniques, or in parallel on appropriate hardware.
GAMESS is distributed from the AMES lab, Iowa State University, USA.
List of available versions installed on Gadi:
- Release 2019-09-R2
- Release 2020-06-R1
- Release 2020-R2
- Release 2021-R1
- Release 2021-R2-p1
- Release 2022-R2
- Release 2023-R1
- Release 2023-R2
History of GAMESS (with brief information on what was new in every release).
How to use
Other names
It is also known as GAMESS-US or GAMESS (US). This is to differentiate it from GAMESS-UK. GAMESS-UK is not supported on NCI machines.
Licence
Access to the GAMESS software is open to anybody, but use of it implies that user agrees to the licence conditions stated on the developer's web-site.
All results obtained with GAMESS to be published in the scientific literature should provide a reference to the program from the article M.W.Schmidt, K.K.Baldridge, J.A.Boatz, S.T.Elbert, M.S.Gordon, J.H.Jensen, S.Koseki, N.Matsunaga, K.A.Nguyen, S.J.Su, T.L.Windus, M.Dupuis, J.A.Montgomery J. Comput. Chem. 14, 1347-1363 (1993). Using specific methods included in GAMESS may require citing additional articles, as described in the manual.
Overview
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