Contents of this Asset file:
| Field Name | Value | HTML Tag Type |
|---|---|---|
| BIDM.Asset.Abstract | GAMESS is a program for ab initio quantum chemistry. Briefly, GAMESS can compute wavefunctions 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 optimization, 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. A detailed description of the program is available in the following journal article: "General Atomic and Molecular Electronic Structure System" 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.Su, T.L.Windus, M.Dupuis, J.A.Montgomery J. Comput. Chem., 14, 1347-63(1993). | META |
| BIDM.Asset.ContactIs.Organization | http://www.asc.hpc.mil/rib/repositories/ccm-repository/objects/Organization/GAMESS.group.html | LINK |
| BIDM.Asset.Cost | Public Domain | META |
| BIDM.Asset.DateOfInformation | Mon Feb 22 10:27:23 1999 | META |
| BIDM.Asset.Domain | Computational Chemistry and Materials (CCM) | META |
| BIDM.Asset.Keyword | Ab Initio, Electronic Structure | META |
| BIDM.Asset.Language | Fortran and C | META |
| BIDM.Asset.Name | GAMESS | META |
| BIDM.Asset.PerformanceStudiedBy.PerformanceStudy | http://www.nhse.org/rib/repositories/arl_perf_studies/objects/PerformanceStudy/gamess_poss3f.html | LINK |
| BIDM.Asset.TitleLine | General Atomic and Molecular Structure System (CHSSI code) | META |
| BIDM.Asset.WasCreatedBy.Organization | http://www.asc.hpc.mil/rib/repositories/ccm-repository/objects/Organization/GAMESS.group.html | LINK |
| BIDM.Asset.Webpage | http://www.msg.ameslab.gov/GAMESS/GAMESS.html | META |