Uniform quality gaussian basis sets for molecular calculations, I. C1 hydrocarbons

Abstract

AbstractThe optimality of MO basis sets of Gaussian functions, when constructed from AO basis sets optimized for the neutral atom or for atom ions, is investigated. A formal charge parameter Q is defined and used to adjust the AO basis sets to the molecular environment, by virtue of a simple quadratic expression. Calculations on a series of C1 hydrocarbons (CH2, CH3, CH3+, CH3−, CH4) using 3G basis sets indicate considerable variations in the optimum Q value with the molecular species. The proposed method offers a simple alternative technique to a full molecular basis set optimization.