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Comment on “numerical treatment of two-center overlap integrals”

✍ Scribed by Frank E. Harris

Publisher
Springer-Verlag
Year
2007
Tongue
English
Weight
66 KB
Volume
13
Category
Article
ISSN
1610-2940

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📜 SIMILAR VOLUMES

Two centre overlap integrals of numerica
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## Nature of physical problem The overlap integrals between the two orbitals expressed with numerical wave functions are determined using Lowdin's technique [I] as developed by Sharma [2]. ## Method of solution A double logarithmic mesh is generated to accurately represent the wave function at

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## 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.