EFFECTIVE DYNAMIC CORRELATION IN MULTICONFIGURATIONAL WAVE-FUNCTION CALCULATIONS ON ATOMS AND MOLECULES

An intuitive understanding of dynamic correlation in terms of a regula rized electron repulsion expression is outlined. Expressions for cusp kinetic energy corrected regularized electron repulsion integrals are deduced and implemented in a multiconfigurational wave-function framew ork. A regularized complete active space self-consistent field (reg-CA SSCF) technique is suggested and tested on atomic total energies, mole cular structures and binding energies.