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gamess GAMESS is an ab-initio molecular quantum chemistry simulation softwareused to compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF. It can also compute the energy hessian which permits prediction of vibrational frequencies, IR or Raman intensities. Solvent effects may be included by the discrete Effective Fragment potentials, or continuum models such as the Polarizable Continuum Model. The Fragment Molecular Orbital method permits simulations on very large systems, by dividing the computation into small fragments.
License: Free License
OS: Linux, Mac, and Windows
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