Atomic SCF loge localized wave functions

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 R3 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. Copyright © 1977 John Wiley & Sons, Inc.

Año de publicación:

1977

Keywords:

Fuente:

scopus