Abstract
This paper deals with the problems of extending semiempirical MNDO methods to compounds with d-elements. The problem is solved by estimating two-center two-electron integrals (TTI) with the Ono potential modeling interaction between two electrons in a molecule. A scheme for calculating TTI is suggested which uses the expansion of the Ono potential in a series of pairwise products of spherical harmonics centered on two atoms in the molecule. The scheme is stable and efficient for calculations in arbitrary Slater basis sets (including the s,p,d-basis set) and seems to be useful for development of NDDO methods.
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Additional information
Scientific Research Institute of Chemistry at N. I. Lobachevskii Nizhnii Novgorod State University. Translated fromZhurnul Strukturnoi Khimii Vol. 35, No. 4, pp. 24–27, July–August, 1994.
Translated by L. Smolina
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Ignatov, S.K., Razuvaev, A.G. & Kokorev, V.N. Calculation of two-center two-electron integrals in the slaters,p,d-basis set for the Ono electron-electron potential. J Struct Chem 35, 443–446 (1994). https://doi.org/10.1007/BF02578353
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DOI: https://doi.org/10.1007/BF02578353