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Molecular integrals and information processing

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Abstract

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

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