COMPACT METHOD FOR CALCULATING INTERMOLECULAR INTERACTIONS

The development of efficient methods for calculating intermolecular in teractions (which are responsible for the existence of stable molecula r associates, solvation shells, etc.) is a pressing problem of quantum chemistry. We propose a new method for correct calculations of interm olecular interactions, which is based on the solution of SCF equations with fractional occupation numbers. Calculating intermolecular intera ctions by this method does not require the use of exchange potentials in an explicit form. The method is intended primarily to describe the charge transfer between interacting subsystems. The calculations by th is method are compact since the dimensions of matrix problems remain u nchanged in the course of the numerical procedure.