Molecular Modeling, Ab initio Methods and Numerical Integration

Abstract: Molecular quantum mechanics relates molecular properties to the motion and interactions of the con-stituting electrons and nuclei. In principle, solving the Schrödinger equation HΨ = EΨ, leading to ab initio approaches (independent of experiment), can predict chemical phenomena. We consider the study of molecules using Hartree’s self-consistent field approximation. Computationally, the Hartree-Fock method requires evaluating large sets of integrals, of forms which depend on the type of basis functions used for the expansion of the wave functions. We explore Slater type basis functions and numerical integration for the resulting integrals. Key–Words: Ab initio computations, two-electron repulsion integrals, numerical integration