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 Møller−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.