On the calculation of arbitrary multielectron molecular integrals over Slater-type orbitals using recurrence relations for overlap integrals I. Single-center expansion method

✍ Scribed by I. I. Guseinov; B. A. Mamedov

• Publisher: John Wiley and Sons
• Year: 2000
• Tongue: English
• Weight: 173 KB
• Volume: 78
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(2000)78:3<146::aid-qua2>3.0.co;2-x

✦ Synopsis

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.