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Molecular integrals and information processing



We report new applications of computer algebra (CA) to the evaluation of molecular integrals over STOs. Closed formulas were tabulated for all the overlap integrals with principal quantum numbers 1 to 12. These provide unrestricted precision results that are compared with earlier numerical work of other authors. All the auxiliary functions needed to compute two- and three-center integrals have been reduced to closed form. We describe novel features of the software infra-structure that have wider application in theoretical chemistry and computational science. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003