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

Homeier, H. H. H. and Neef, M. D. (2000) Performance of the Effective-characteristic-polynomial Pi2 Method for Diatomic Molecules: Basis-set Dependencies and Vibrational Levels. Internet Journal of Chemistry 3 (Art. 5), no pp. given.

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Preprint TC-QM-99-2
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Other URL: http://www.ijc.com/articles/2000v3/5/ (out of order), http://www.uni-regensburg.de/Fakultaeten/nat_Fak_IV/Theoretische_Chemie/Homeier/preprint/TC-QM-99-2/paper1.html


Abstract

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 ...

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Item Type:Article
Date:2000
Additional information (public):Proceedings of the 5th Electronic Computational Chemistry Conference
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie
Identification Number:
ValueType
TC-QM-99-2Other
Keywords: Correlation energy, Perturbation theory, Morse potential, Anharmonicity constant, Hypersurface, Spectroscopic constants
Subjects:500 Science > 500 Natural sciences & mathematics
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Owner: Dr Herbert Homeier
Deposited On:22 Feb 2011 09:54
Last Modified:24 Nov 2012 19:34
Item ID:19820
Owner Only: item control page

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