Molecular Xα calculation with theoretically determined statistical parameter α

Abstract

The density functional theory of Hohenberg, Kohn and Sham can now be considered as one of the most important theoretical bases for quantum chemical calculations. One of the simplest and most widely used local density approximation is the Xα method proposed by Slater where the parameter α is generally determined by fitting. Gáspár suggested a method for the calculation of ab initio exchange-correlation potentials in the Xα method: this method has also provided ab initio self-consistent parameters α SCF. It is also possible to introduce statistical parameters α stat, which are especially suitable for molecular calculations as they depend only on the number of electrons and their determination causes no increase in computational time. Ionization energies of the CO and H 2CO molecules calculated with α stat parameters are presented. The Auger transition in CO have also been studied.