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Atomic SCF loge localized wave functions
Author(s) -
Ludeña Eduardo V.
Publication year - 1977
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560110503
Subject(s) - wave function , atomic orbital , basis set , radius , basis (linear algebra) , atomic physics , complement (music) , delocalized electron , slater type orbital , physics , product (mathematics) , hartree–fock method , chemistry , quantum mechanics , linear combination of atomic orbitals , molecule , mathematics , geometry , electron , biochemistry , computer security , complementation , computer science , gene , phenotype
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.