Modified one‐electron hamiltonian method in the MC SCF theory

Abstract

For orbital optimization within the MC SCF theory a modification of the OEH method is proposed with the direction of descent determined according to the Fletcher–Reeves gradient method. The combined method developed on this basis ensures the convergence of the iterative process when the Hessian singularities occur. The convergence properties of the method proposed are studied by performing the ab initio water molecule calculations using two types of multiconfigurational wave functions.