On the Rotational Invariance of the INDO Method Including f Orbitals into the Basis Set

作     者：Ren Jiangqing Xu Guangxian (K.H. Hsu) (Department of Chemistry,Peking University) Ren Jiangqing Xu Guangxian (K.H. Hsu) (Department of Chemistry,Peking University)

出 版 物：《高等学校化学学报(英文版)》 (Chemical Journal of Chinese Universities)

年 卷 期：1987年第2期

页      面：65-72页

学科分类：07[理学] 0703[理学-化学] 

主　　题：invariance Slater rotational Coulomb stringent requirement symmetry nonzero replacing unitary 

摘      要： In order to ensure the rotational invariance of the one-center-two-electron integrals in the INDO method including f orbitals into the basis set in our previous paper two methods are proposed in the present investigation to meet this *** first one is to use the weighted average values for replacing the integrals *** second is a more stringent alternative,in which we have derived 690 nonzero hybrid one-center-two-electron integrals in addition to Coulomb and exchange types as expressions of Slater-Condon parameters.