Program Description: |
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.
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).
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Access: |
Account at ABCC systems is required to
use GAMESS.
The command to launch GAMESS is:
/usr/local/fbscapp/gamess/runmgs input_file num_processors output_file (output_file is optional).
Note, that input_file should be the name of GAMESS' input file without the .inp extension.
Keep in mind, that GAMESS jobs should be executed via batch
system.
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