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Benchmark Values for Two-Center Coulomb Integrals over Slater-Type Orbitals

H. Jones
Journal / Anthology

International Journal of Quantum Chemistry
Year: 1993
Volume: 45
Issue: 21
Page range: 21-30

The Lwdin alpha-function method, in which displaced orbitals are expanded in an infinite series of spherical harmonics, is implemented for Slater-type orbitals using a commercial computer algebra program, Mathematica. The program, which is included, generates a C matrix with integer elements that characterizes our approach to multicenter molecular integrals. The general two-center, two-electron Coulomb repulsion integral is produced analytically with a finite number of terms. Each Coulomb formula may be evaluated to arbitrary precision, since Mathematica works with integer arithmetic. Hence, cancellation errors can be overcome.

*Science > Physics > Quantum Physics