![]() ![]() ![]() Quantum chemical calculations are also called upon to furnish information about mechanisms and product distributions of chemical reactions, either directly by calculations on transition states, or based on Hammond's postulate, by modeling the steric and electronic demands of the reactants. Quantum chemical calculations, including Hartree–Fock method molecular orbital calculations, but especially calculations that include electronic correlation, are more time-consuming in comparison. ![]() Molecular mechanics calculations on complex molecules are common in the chemical community. Primary functions are to supply information about structures, relative stabilities and other properties of isolated molecules. Quantum chemistry calculations in Spartan are powered by Q-Chem. It contains code for molecular mechanics, semi-empirical methods, ab initio models, density functional models, post-Hartree–Fock models, and thermochemical recipes including G3(MP2) and T1. Spartan is a molecular modelling and computational chemistry application from Wavefunction. Molecular modelling, computational chemistry ![]()
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