Convergence behavior of some multiconfiguration methods

Abstract

Abstract The optimization scheme of the “multiconfiguration method based on the generalized Brillouin theorem” ( MCGBT ) has been analysed and found to converge quadratically. Its rate of convergence has been compared with that of other optimization methods such as the first‐order Rayleigh‐Schrödinger perturbation, the steepest descent, the single vector diagonalization, the Newton‐Raphson, and the conventional SCF method. The convergence of the MCGBT scheme has been found to be superior to the convergence of the above mentioned schemes.