Atomic SCF calculations for the first transition series†

 

J. H. Wood

First published: 13/18 January 1969

https://doi.org/10.1002/qua.560040738

^†

Work performed under the auspices of the U.S. Atomic Energy Commission.

 

Abstract

We report results of atomic self-consistent-field calculations for the atoms Ca through Cu; the configurations 3dⁿ4s², 3dⁿ⁺¹_4s and 3dⁿ⁺² are considered. The calculations employ a scaled Slater free-electron exchange potential and it is found that, for many purposes, the results are of nearly Hartree-Fock quality. The use of this and other exchange potentials in energy band calculations is briefly considered.

 https://sci-hub.se/https://doi.org/10.1002/qua.560040738