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General Atomic and Molecular Electronic Structure System

eagle-i ID

http://utsa.eagle-i.net/i/00000135-87eb-99c4-3c2e-1e5380000000

Resource Type

  1. Software

Properties

  1. Resource 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. Excited states can be computed by CI, EOM, or TD-DFT procedures. Nuclear 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 infinite order two component scalar corrections, with various spin-orbit coupling options. The Fragment Molecular Orbital method permits use of many of these sophisticated treatments to be used on very large systems, by dividing the computation into small fragments. Nuclear wavefunctions can also be computed, in VSCF, or with explicit treatment of nuclear orbitals by the NEO code."
  2. Additional Name
    GAMESS
  3. Manufacturer
    Gordon Research Group at Iowa State University
  4. Used by
    RCMI Computational Systems Biology Core
  5. Version
    Macintosh OS X
  6. Version
    Microsoft Windows
  7. Version
    Unix
  8. Website(s)
    http://www.msg.chem.iastate.edu/gamess/
  9. Related Technique
    Computational modeling technique
  10. Software license
    Open source software license
 
RDFRDF
 
Provenance Metadata About This Resource Record
  1. workflow state
    Published
  2. contributor
    efleming
  3. created
    2012-02-16T14:49:02.268-06:00
  4. creator
    shoffmann
  5. modified
    2012-08-24T13:31:32.556-05:00

Copyright © 2016 by the President and Fellows of Harvard College
The eagle-i Consortium is supported by NIH Grant #5U24RR029825-02 / Copyright 2016