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Smooth interpolation, Fourier transformation, and two-center overlap integrals for numerical atomic orbitals

✍ Scribed by Poul W. Thulstrup

Publisher: John Wiley and Sons
Year: 1975
Tongue: English
Weight: 258 KB
Volume: 9
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560090504

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✦ Synopsis

Abstract

A smooth interpolation method for the calculation of Fourier transforms of numerical atomic orbitals is presented and the method is used to calculate two‐center overlap integrals. Examples applying various definitions of smoothness are given.

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