<i>d</i> <sub>SH</sub>扭曲程序的建立以及在两种基组(NBO, LFMO)下对扭曲分子的能量分解

刘向文,包鹏,宣正乾,虞忠衡

Analysis of Molecular Distortion over the NBO andLFMO Basis Sets with the Automatic d _SH Program

LIU Xiang-Wen, BAO Peng, XUAN Zheng-Qian, YU Zhong-Heng*

化学学报 . 2005, (24): 2229 -2237 .