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Auxiliary functions for Slater molecular integrals

✍ Scribed by J. Fernández Rico; R. López; G. Ramírez; J. I. Fernández-Alonso


Publisher
Springer
Year
1993
Tongue
English
Weight
363 KB
Volume
85
Category
Article
ISSN
1432-2234

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Symbolic calculation of auxiliary functi
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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

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## Abstract For the general two‐electron two‐center integral over Slater functions, use of the Neumann expansion for the electron‐electron interaction term yields the standard auxiliary functions. These are expanded and integrated explicitly by two independent methods. The resulting simple analytic

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