Guaranteed convergence in ground state multiconfigurational self-consistent field calculations

Abstract

We show how an optimization constraint algorithm of Fletcher that guarantees convergence to the lowest state of a given symmetry may be practically implemented in a multiconfigurational self‐consistent field (MCSCF) calculation. Other MCSCF procedures in current use have not been proven mathematically to guarantee convergence. Calculations on the ground states of N2 and CO show that rapid and efficient convergence is obtained with the Fletcher restricted step size algorithm.