Performance of the Effective-characteristic-polynomial Pi2 Method for Diatomic Molecules: Basis-set Dependencies and Vibrational Levels

URN zum Zitieren dieses Dokuments:: urn:nbn:de:bvb:355-epub-198205
DOI zum Zitieren dieses Dokuments:: 10.5283/epub.19820

Homeier, H. H. H.

; Neef, M. D.

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Veröffentlichungsdatum dieses Volltextes: 22 Feb 2011 09:54

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Zusammenfassung

The performance of the recently introduced $\Pi$2 method [1] is investigated for some diatomic molecules. For this end, ground state energies are calculated at the MP4 level for various basis sets of increasing size. With negligible extra effort, the $\Pi$2, F4, and [2/2] estimators are obtained, together with information on the reliability of the basic perturbation series [1]. The results are ...