화학공학소재연구정보센터
Chemical Physics Letters, Vol.325, No.1-3, 93-98, 2000
Approximate second-order SCF convergence for spin unrestricted wavefunctions
A variable metric second-order self-consistent field (SOSCF) method for spin unrestricted wavefunctions is described. The convergence properties of this method art: comparable to that of the analogous method for the closed-shell case. Illustrative calculations at the Hartree-Fock level are used to document differences to previous implementations and the efficiency of the procedure.