A new size extensive multireference perturbation theory
Copyright © 2013 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 35(2014), 2 vom: 15. Jan., Seite 121-9 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2014
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Møller-Plesset perturbation theory Rayleigh-Schrödinger perturbation theory multireference perturbation theory orbital invariance single reference perturbation theory size extensivity |
| Zusammenfassung: | Copyright © 2013 Wiley Periodicals, Inc. A new multireference perturbation series is derived based on the Rayleigh-Schrödinger perturbation theory. It is orbitally invariant. Its computational cost is comparable to the single reference Møller-Plesset perturbation theory. It is demonstrated numerically that the present multireference second- and third-order energies are size extensive by two types of supermolecules composed of H2 and BH monomers. Spectroscopic constants of F2(X1Σg+),Cl2(X1Σg+),C2-(X2Σg+),B2(X3Σg-),and C2+(X4Σg-) as well as the ground state energies of H2O, NH2, and CH2 at three bond lengths have been calculated with the second multireference perturbation theory. The dissociation behaviors of CH4 and HF have also been investigated. Comparisons with other approximate theoretical models as well as the experimental data have been carried out to show their relative performances |
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| Beschreibung: | Date Completed 21.07.2014 Date Revised 09.12.2013 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.23471 |