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A Study of Possible Applications of the Half-Projected Hartree-Fock Method for Determining Singlet Excited States

M. Belén Ruiz ; Instituto de Estructura de la Materia, C.S.I.C. Serrano 123, E - 28 006 Madrid, Spain
R. Fernández-Serra ; Instituto de Estructura de la Materia, C.S.I.C. Serrano 123, E - 28 006 Madrid, Spain
Yves G. Smeyers ; Instituto de Estructura de la Materia, C.S.I.C. Serrano 123, E - 28 006 Madrid, Spain


Puni tekst: engleski pdf 23.367 Kb

str. 73-83

preuzimanja: 232

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Sažetak

The Half-Projected Hartree-Fock model (HPHF) is proposed for determining open shell singlet states. Some properties of the HPHF wave function are reviewed in order to discuss its application to determining excited states of medium size molecules. A calculation procedure similar to that of the UHF method is described. Some results for the methylene biradical and formic acid are presented. The HPHF model is found to be useful for determining the lowest excited states.

Ključne riječi

Hrčak ID:

136897

URI

https://hrcak.srce.hr/136897

Posjeta: 439 *