π和σ体系彻底分离的高度定域的键轨道基组的建立

虞忠衡,彭晓琦,郭彦伸,宣正乾

A procedure for constructing a highly localized and symmetrical bond orbital basis set

Yu Zhongheng;Peng Xiaoqi;Guo Yanshen;Xuan Zhengqian

化学学报 . 2001, (2): 179 -184 .