Calculation Of Overlap Integrads Over Slater Type Orbitals Using Monte Carlo Method

Monte Carlo method is a qood tool for dealing with the questionnot only about randomization but also definitude. It is particularly advantageous in mathematical, physical or chemical fields where traditional method is inadequate. Using Monte Carlo method, this paper caculates the two-center overlap integrals over Slater type atomic orbital, which indicates a novel idea and can be realized easily in computer, and has obtained the results which are very close to the accurate evaluation. Two-cente overlap integrals is the most basic and common molecular integrals. Some study results indicate that we can convert the multi-center molecular integrals into the linear combination of two-center overlap integrals. Therefore, we are likely to build a computing program of multi-center integrals over multi-center molecular integrals.