POLYRATE is a computer program for the calculation of chemical reaction rates of polyatomic species (and also atoms and diatoms as special cases). POLYRATE-version 7.8.1 is an enhanced version of POLYRATE with improved capabilities for direct dynamics and curvilinear coordinates. The methods used are variational or conventional transition state theory and multidimensional semiclassical approximations for tunneling and nonclassical reflection.
GAUSSRATE is a set of FORTRAN subroutines and Unix scripts for interfacing the POLYRATE and GAUSSIAN 09 (or 03 or 98 or 94) computer programs for the purpose of carrying out direct dynamics calculations of gas-phase chemical reaction rates of polyatomic species (and also atoms and diatoms as special cases) using the electronic structure methods available in GAUSSIAN 09 (or 03 or 98 or 94) to calculate the potential energy surface and POLYRATE for the dynamics.
Gaussian 09 is the latest in the Gaussian series of programs. It provides state-of-the-art capabilities for electronic structure modeling. Gaussian 09 is licensed for a wide variety of computer systems. All versions of Gaussian 09 contain every scientific/modeling feature, and none imposes any artificial limitations on calculations other than your computing resources and patience.
Pour des raisons de droits d'exploitation le logiciel sera installé plus tard.
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.