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SplitGAS Method for Strong Correlation and the Challenging Case of Cr-2
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
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2013 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 9, no 8, 3375-3384 p.Article in journal (Refereed) Published
Abstract [en]

A new multiconfigurational quantum chemical method, SplitGAS, is presented. The configuration interaction expansion, generated from a generalized active space, GAS, wave function is split in two parts, a principal part containing the most relevant configurations and an extended part containing less relevant, but not negligible, configurations. The partition is based on an orbital criterion. The SplitGAS method has been employed to study the HF, N-2, and Cr-2 molecules. The results on these systems, especially on the challenging, multiconfigurational Cr-2 molecule, are satisfactory. While SplitGAS is comparable with the GASSCF method in terms of memory requirements, it performs better than the complete active space method followed by second-order perturbation theory, CASPT2, in terms of equilibrium bond length, dissociation energy, and vibrational properties.

Place, publisher, year, edition, pages
2013. Vol. 9, no 8, 3375-3384 p.
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Natural Sciences
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URN: urn:nbn:se:uu:diva-207643DOI: 10.1021/ct400046nISI: 000323193500012OAI: oai:DiVA.org:uu-207643DiVA: diva2:649037
Available from: 2013-09-17 Created: 2013-09-17 Last updated: 2017-12-06Bibliographically approved

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Aquiliante, Francesco

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