The use of discontinuous trial functions in the computation of the electronic structure of molecules: Calculation of the ESCA spectrum of tetrathiofulvalene (TTF)

Publisher Website
Google Scholar
Abstract
It is shown that discontinuous trial functions can be easily adopted in the computation of the electronic structure of molecules; in fact, when used in conjunction with a model of the molecule based on intersecting spheres, they permit very fast and accurate calculations to be performed. As an example, the computation of the ESCA spectrum of a large organic molecule (TTF) is presented.