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Journal of Physical Chemistry A, Vol.103, No.17, 3139-3143, 1999
Optimized parameters for scaling correlation energy
Twelve general parametrizations of the SAC (scaling-all-correlation) method for semiempirical extrapolation of electronic structure calculations are presented. The methods are based on Moller-Plesset perturbation theory and coupled-cluster theory with correlation-consistent basis sets, and the parametrizations are based on 49 equilibrium atomization energies. This paper also presents an optimized scale factor for estimating the total anharmonic zero-point vibrational energy of a molecule with a root-mean-square accuracy of 0.17 kcal/mol.
Keywords:TRANSITION-STATE THEORY;GAUSSIAN-BASIS SETS;ELECTRONCORRELATION THEORIES;DIRECT DYNAMICS METHOD;RATE-CONSTANT;CONFIGURATION-INTERACTION;MOLECULAR CALCULATIONS;KINETICISOTOPE;NH3+H->NH2+H-2 REACTION;TUNNELING CALCULATIONS