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Tag: Electronic structure



Gaussian is an electronic structure program, used to predict the energies, molecular structures, vibrational frequencies and molecular properties of molecules and reactions in a wide variety of chemical environments. Gaussian can model also intermediates and transition structures which are difficult or impossible to observe experimentally. License: Commercial License OS: Linux, Mac, and Windows Rate It: […]



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 […]

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