Evaluation of Gaussian Molecular Integrals

This article carries out the evaluation of kinetic energy integrals using Gaussian-type functions with arbitrary Cartesian angular values. As an example, we calculate the kinetic matrix for the water molecule in the STO-3G basis set. Introduction In this article, the second of a series describing algorithms for evaluating molecular integrals, we detail the evaluation of … Continue reading Evaluation of Gaussian Molecular Integrals