Configuration-based multi-reference second order perturbation theory
Various configuration-based multi-reference second order perturbation approaches were investigated and a new scheme averting intruder states was suggested. The codes based on these schemes were tested by example calculations.
作 者： WANG Yubin GAN Zhengting SU Kehe WEN Zhenyi 作者单位： WANG Yubin,GAN Zhengting,WEN Zhenyi(Institute of Modern Physics, Northwest University, Xi'an 710069, China)SU Kehe(Department of Chemical Engineering, Northwestern Polytechnical University, Xi'an 710072, China)
刊 名： 中国科学B辑（英文版） EI SCI 英文刊名： SCIENCE IN CHINA (CHEMISTRY) 年，卷(期)： 2000 43(6) 分类号： O6 关键词： perturbation theory multi-reference configuration interaction