Effective dynamic correlation in multiconfigurational wave-function calculations on atoms and molecules

Artikel i vetenskaplig tidskrift, 1997

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