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GAMESS (US)  
 
GAMESS (US)
Description 
GAMESS is a program for ab initio molecular quantum chemistry. Briefly, GAMESS can compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF. Correlation corrections to these SCF wavefunctions include Configuration Interaction, second order perturbation theory, and Coupled-Cluster approaches, as well as the Density Functional Theory approximation. Analytic gradients are available, for automatic geometry optimization, transition state searches, or reaction path following. Computation of the energy hessian permits prediction of vibrational frequencies, with IR or Raman intensities. Solvent effects may be modeled by the discrete Effective Fragment Potentials, or continuum models such as the Polarizable Continuum Model. Numerous relativistic computations are available, including third order Douglas-Kroll scalar corrections, and numerous spin-orbit coupling options.

The chart below summarizes the program's present capabilities for obtaining wavefunctions, applying correlation treatments, and computing derivatives
SCFTYP=                RHF    ROHF    UHF    GVB    MCSCF
                       ---    ----    ---    ---    -----
SCF Energy             CDpF   CDp     CDp    CDp     CDpF
SCF analytic gradient  CDpF   CDp     CDp    CDp     CDpF
SCF numerical Hessian  CDpF   CDp     CDp    CDp     CDp
SCF analytic Hessian   CDp    CDp      -     CDp      Dp
MP2 energy             CDpF   CDp     CDp     -      CDp
MP2 gradient           CDpF    Dp     CDp     -       -
CI energy              CDp    CDp      -     CDp     CDp
CI gradient            CD      -       -      -       -
CC energy              CDpF   CD       -      -       -
EOM energy             CD      -       -      -       -
DFT energy             CDpF   CDp     CDp     -       -
DFT gradient           CDpF   CDp     CDp     -       -
TD-DFT energy          CDpF    -      CDp     -       -
TD-DFT gradient        CDp     -       -      -       -
MOPAC energy           yes    yes     yes    yes      -
MOPAC gradient         yes    yes     yes     -       -

Here:
C=conventional storage of integrals on disk
D=direct AO integral computation
p=parallel execution
F=Fragment MO compatibility
Official Homepage
      
Documentation
Users Manual
A complete summary of the program capabilities, including all run types and molecular properties can be found in INTRO.DOC, the first chapter of the GAMESS documentation

Other References
 
 
License Agreement and Citation Format
License Agreement


Citation Format
"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, 1347-1363(1993).

"Advances in electronic structure theory: GAMESS a decade later" M.S.Gordon, M.W.Schmidt pp. 1167-1189, in "Theory and Applications of Computational Chemistry: the first forty years" C.E.Dykstra, G.Frenking, K.S.Kim, G.E.Scuseria (editors), Elsevier, Amsterdam, 2005.

How to Access the Program 

Not Available
Users are encouraged to install into their own directory.

Using the Program
 
Additional Notes
 
Last Updated - 8th Apr 2013
 
     
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