Evaluation of GTO molecular integrals
- 1 April 1983
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 23 (4) , 1469-1478
- https://doi.org/10.1002/qua.560230429
Abstract
Methods for evaluating the function Fm(t) occurring in molecular integrals over Gaussian‐type orbitals are reviewed and extended. Formulas based on Bessel function and continued‐fraction expansions are analyzed. The recommended evaluation procedures, embodied in a portable computer program, involve Padé approximations for various argument intervals and use recursion in m. The program is economical in storage requirements and faster than those in current use.Keywords
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