Gaussian 98 software4/6/2023 ![]() ![]() Among the methods available are simple molecular mechanics (such as Amber force field), semi-empirical methods (such as CNDO), Hartree-Fock (restricted and unrestricted), MPn (Mollar-Plesset perturbation theory of order n=2,3,4), CI (Configuration-Interaction), CC (Coupled-Cluster), Multi-configurational SCF (such as CAS-SCF) and various DFT (Density-Functional Theory) methods. Gaussian does electronic-structure calculations and standard quantum chemical calculations. If you don't know which of the two platforms you are currently using, it is likely the "SW cluster". Important: Like other software packages, Gaussian is available on both the current "SW" production cluster and the new "Frontenac" platform. It offers a wide range of features on the field of computational chemistry, ranging from atomic and molecular structure to thermochemical computations. Gaussian is arguably the most commonly used computational quantum-chemistry program. ![]()
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