 |
 The Löwdin 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.
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