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Atomic SCF loge localized wave functions

✍ Scribed by Eduardo V. Ludeña

Book ID
104579038
Publisher
John Wiley and Sons
Year
1977
Tongue
English
Weight
378 KB
Volume
11
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

We report in this work SCF atomic calculations for Li, Be, B, C, and Ne using a basis set of completely loge‐localized functions. For these second row atoms the total volume R^3^ was partitioned into a spherical loge of radius R and its volume complement. The loge‐localized basis functions were constructed as a product of Slater‐type orbitals and a cut‐off factor. The energy values obtained differ significantly from the Hartree–Fock ones indicating that the delocalization effects—not included in these calculations—are important.

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