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Calculation of quantum-chemical intermolecular integrals using truncated Gaussian expansions of the atomic orbitals

✍ Scribed by R. N. Musin; P. V. Schastnev


Publisher
SP MAIK Nauka/Interperiodica
Year
1977
Tongue
English
Weight
295 KB
Volume
17
Category
Article
ISSN
0022-4766

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Using expansion formulas for the charge-density over Slater-type orbitals (STOs) obtained by the one of authors [I. I. Guseinov, J Mol Struct (Theochem) 1997, 417, 117] the multicenter molecular integrals with an arbitrary multielectron operator are expressed in terms of the overlap integrals with t

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The multicenter charge-density expansion coefficients [I. I. Guseinov, J Mol Struct (Theochem) 417, 117 (1997)] appearing in the molecular integrals with an arbitrary multielectron operator were calculated for extremely large quantum numbers of Slater-type orbitals (STOs). As an example, using compu