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

摘要

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.