Electronic Resource
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
23 (1983), S. 1469-1478
ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
2 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560230429
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