Abstract
AbstractThe problem of computing overlap integrals of Slater‐type orbitals on different centers for relativistic orbitals with a behavior of rs at the nuclei is considered. The integrals can be expressed as integrals in momentum space involving a spherical Bessel function jL(kR). The problem of the oscillatory behavior of jL(kR) at large kR can be eliminated by transforming the integral to a contour integral in the upper half‐plane. A method of carrying out the numerical integration is described and the number of integration points required for a large number of cases are given. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
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