The <scp>MC SCF</scp> theory: Method of one‐electron Hamiltonian

Abstract

Abstract The one‐electron Hamiltonian method is developed to solve the variational equations of the MC SCF theory. The many‐parameter family of the one‐electron Hamiltonian is derived and conditions for parameters to provide convergence of the SCF procedure to the energy minimum are obtained. A computation scheme based on the use of the one‐electron Hamiltonian is described.