A FOURIER TRANSFORM APPROACH FOR TWO-CENTER OVERLAP-LIKE QUANTUM SIMILARITY INTEGRALS OVER SLATER TYPE ORBITALS

Abstract

In previous work,1 we presented a one center two range expansion method for the evaluation of the two-center overlap-like quantum similarity integrals over Slater type orbitals which are four orbitals overlap integrals. In this work, to improve the accuracy and to reduce the calculation times, the above integrals are developed using the Fourier transform approach and the so-called B functions. With the help of angular momentum selection rules, two-center overlap-like quantum similarity integrals are expressed as combinations of usual overlap integrals (e.g. two-orbitals) which could be evaluated very accurately using the Fourier transform method combinated with B functions.