Chemical Research in Chinese Universities ›› 1987, Vol. 3 ›› Issue (2): 65-72.

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

Ren Jiangqing, Xu Guangxian(K. H. Hsu)   

  1. Department of Chemistry, Peking University
  • Received:1986-12-13 Online:1987-12-24 Published:2011-09-07

Abstract: In order to ensure the rotational invariance of the one-center-two-electron integrals in the INDO method including for bitals into the basis set in our previous paper[1], two methods are proposed in the present investigation to meet this requirement.The first one is to use the weighted average values Jμμ', Kμμ', and Jμμ'=J'μμ+2Kμμ' for replacing the integrals (μμ|νν), (μν|μν) and (μμ|μμ), respectively.The 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.