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252. DERIC: One- and Two-Center Electron Repulsion
Integrals over Complex STOs
by Stanley Hagstrom, Department of Chemistry, Indiana University, Bloomington, Indiana 47405 This program computes one- and two-center electron repulsion integrals over normalized, complex Slater- type orbitals located on two centers, A and B, separated by an internuclear distance, R. The two- center integral calculation (Coulomb, Hybrid, exchange) employs the familiar charge distribution approach of Ruedenberg (J. Chem. Phys., 19, 1459 (1951)), while the atomic (one-center) integrals are computed by the standard methods of Condon and Shortley. FORTRAN IV (CDC 6600) Lines of Code: 2413 Recommended Citation: S. Hagstrom, QCPE 11, 252 (1974). |