A Griffin-Hill-Wheeler version of the Hartree-Fock equations

A Griffin–Hill–Wheeler version of the Hartree–Fock (GHW–HF) equations is presented and applied to the He and Be atoms using both Slater and Gaussian orbitals. The kernels are evaluated analytically and the GHW–HF equations are solved by iteration. The integration for the generator coordinate is obta...

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Veröffentlicht in:International journal of quantum chemistry 1986-03, Vol.30 (S20), p.45-55
Hauptverfasser: Mohallem, J. R., Dreizler, R. M., Trsic, M.
Format: Artikel
Sprache:eng
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Zusammenfassung:A Griffin–Hill–Wheeler version of the Hartree–Fock (GHW–HF) equations is presented and applied to the He and Be atoms using both Slater and Gaussian orbitals. The kernels are evaluated analytically and the GHW–HF equations are solved by iteration. The integration for the generator coordinate is obtained by discretisation emphasizing the continuous character of the GHW formulation. The results with the Slater 1s orbital for He reach the HF limit. When Gaussians are employed the results are better than published HF calculations with these orbitals.
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.560300707