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A formula for rapid calculation of integrals of Gaussian functions

โœ Scribed by J. Arents

Publisher
Elsevier Science
Year
1972
Tongue
English
Weight
283 KB
Volume
12
Category
Article
ISSN
0009-2614

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๐Ÿ“œ SIMILAR VOLUMES

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โœ N. C. Datta; B. Sen ๐Ÿ“‚ Article ๐Ÿ“… 1987 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 314 KB

Multi-( Slater-type orbitals are frequently used in molecular orbital calculations. Master formulae and numerical tables are available in literature for overlap integrals between s, p , and d atomic orbitals up to principal quantum number (n) = 3 and for some other selected quantum numbers. However,

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โœ Michael P. Barnett ๐Ÿ“‚ Article ๐Ÿ“… 2000 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 211 KB ๐Ÿ‘ 1 views

Symbolic calculation is applied to the evaluation of molecular integrals over Slater orbitals (STOs). A recurrence scheme is developed for some new auxiliary functions that facilitate this work. Closed expressions are developed independently for use in spot checks. A table of formulas for the indivi