화학공학소재연구정보센터
Journal of Chemical Physics, Vol.100, No.2, 1435-1439, 1994
A Method of Generating an Effective Orbital Set for Configuration-Interaction Calculations
It is proposed that early stages of multiconfiguration self-consistent field,(MCSCF) type calculations can be exploited to generate good orbital sets for use in the general configuration interaction (CI) calculation.