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

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Homeier, H. H. H. ; Neef, M. D.
[img]License: Creative Commons Attribution Non-commercial No Derivatives 3.0
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Preprint TC-QM-99-2
Date of publication of this fulltext: 22 Feb 2011 09:54


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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