Partitioning technique procedure revisited: Application to many-electron systems using the Moller-Plesset Hamiltonian

摘要

A method to solve the electronic Schrodinger equation based on the modified partitioning procedure (MPP) and here denominated extended MPP (EMPP) is presented. We apply this procedure to molecular systems using the Moller-Plesset Hamiltonian. As we will show, it is possible with our approach to develop an optimization procedure to the electronic energy of many-electron systems. An advantage of the EMPP approach is that, in general, its results, with a minor number of configuration state functions, are better than various configuration interaction calculations with a larger number of configurations. (C) 2002 Wiley Periodicals, Inc. [References: 17]