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On the calculation of arbitrary multielectron molecular integrals over Slater‐type orbitals using recurrence relations for overlap integrals I. Single‐center expansion method
Author(s) -
Guseinov I. I.,
Mamedov B. A.
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(2000)78:3<146::aid-qua2>3.0.co;2-x
Subject(s) - atomic orbital , slater integrals , coulomb , center (category theory) , recurrence relation , type (biology) , electron , molecular orbital , chemistry , quantum mechanics , operator (biology) , physics , mathematical physics , atomic physics , molecule , mathematics , mathematical analysis , ecology , biochemistry , repressor , gene , transcription factor , biology , crystallography
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 computer programs written for these coefficients, with the help of single‐center expansion method, some of two‐electron two‐center Coulomb and four‐center exchange electron repulsion integrals of Hartree–Fock–Roothaan (HFR) equations for molecules were also calculated. Accuracy of the results is quite high for the quantum numbers, screening constants, and location of STOs. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 78: 146–152, 2000