Abstract
A new method for calculating 3-center one-electron integrals and matrix elements of electron interaction of \(\left\langle {AB|CC'} \right\rangle \) type in MO LCAO theory, where A, B, and C are the centers of exponential type AO including Slater and hydrogen-like basis functions, has been developed. Integrals of this type are reduced to double integrals over the square with edge 1. This provides the grounds for effective calculation of quantum-chemical 3-center integrals in a basis of exponential type spherical functions.
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Novosadov, B.K. Calculation of 3-Center One-Electron Integrals \(\left\langle {AB|r_c^{ - 1} } \right\rangle \) and Coulomb Repulsion Matrix Elements \(\left\langle {AB|CC'} \right\rangle \) in an Exponential Type Spherical AO Basis. Journal of Structural Chemistry 43, 390–400 (2002). https://doi.org/10.1023/A:1020324729627
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DOI: https://doi.org/10.1023/A:1020324729627