<研究報告>Hartree-Fock-Slater近似での有効ポテンシャルI

概要

論文の詳細を見る
To reduce all electron molecular or solid calculations to those involving only valence electrons, the formalism is introduced for obtaining ab initio effective core potentials from numerical Hartree-Fock-Slater wavefunctions and such potentials are presented for Li-Kr. These effective core potentials are local by nature as all potentials in Hartree-Fock-Slater scheme are. This intrinsic locality of our effective core potential is characteristic compared to the other effective core potential in Hartree-Fock approximation which includes nonlocal exchange potential. Considering further application, we fitted these potentials by least-squares to linear combinations of Gaussian type orbitals. The "frozen core" approximation on which the effective core potential concept is based is also examined for some excited states of carbon atom.
福岡女子大学の論文
1982-01-30