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22 lines
1.3 KiB
Plaintext
22 lines
1.3 KiB
Plaintext
GAMESS is a program for ab initio molecular quantum chemistry. Briefly, GAMESS
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can compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF.
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Correlation corrections to these SCF wavefunctions include Configuration
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Interaction, second order perturbation Theory, and Coupled-Cluster approaches,
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as well as the Density Functional Theory approximation. Excited states can be
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computed by CI, EOM, or TD-DFT procedures. Nuclear gradients are available, for
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automatic geometry optimization, transition state searches, or reaction path
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following. Computation of the energy hessian permits prediction of vibrational
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frequencies, with IR or Raman intensities. Solvent effects may be modeled by the
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discrete Effective Fragment potentials, or continuum models such as the
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Polarizable Continuum Model. Numerous relativistic computations are available,
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including infinite order two component scalar relativity corrections, with
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various spin-orbit coupling options. The Fragment Molecular Orbital method
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permits use of many of these sophisticated treatments to be used on very large
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systems, by dividing the computation into small fragments. Nuclear wavefunctions
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can also be computed, in VSCF, or with explicit treatment of nuclear orbitals by
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the NEO code.
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This is the 'US' fork of GAMES. 'UK' fork also exists.
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WWW: https://www.msg.chem.iastate.edu/gamess/
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