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

Abstract

Abstract: In order to ensure the rotational invariancc of the onc-conter-two-eleclrcn integrals in the INDOmethod including f orbilais info the basis ECin our previous paper, we have proposed two methods to meet this requirement in the present investigation. The first one is to use the weighted average values J^μμ′,K^μμ′, and J′^μμ= J^μμ′+2K^μμ′ for the integrals (μμ| vv), (μV,μV) 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.

Key words: INDO, f-Orbital, Two-electronintegrals, Rotationl invariance

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Ren Jingqing, Xu Guangxian . On the Rotational Invariance of the INDO Method Including f Orbitals into the Basis Set[J]. Chem. J. Chinese Universities, 1988, 9(4): 363.

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

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