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A Two-Scale Approach to Electron Correlation in Multiconfigurational Perturbation Theory
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry. (Theoretical Chemistry programme)
Universitat de València, Spain. (Instituto de Ciencia Molecular)
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry. Università di Bologna, Italy. (Dipartimento di Chimica)
2014 (English)In: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 35, no 22, 1609-1617 p.Article, review/survey (Refereed) Published
Abstract [en]

We present a new approach for the calculation of dynamicelectron correlation effects in large molecular systems usingmulticonfigurational second-order perturbation theory(CASPT2). The method is restricted to cases where partitioningof the molecular system into an active site and an environment is meaningful. Only dynamic correlation effects derivedfrom orbitals extending over the active site are included at theCASPT2 level of theory, whereas the correlation effects of theenvironment are retrieved at lower computational costs. Forsufficiently large systems, the small errors introduced by thisapproximation are contrasted by the substantial savings inboth storage and computational demands compared to thefull CASPT2 calculation. Provided that static correlation effectsare correctly taken into account for the whole system, the proposed scheme represent a hierarchical approach to the electron correlation problem, where two molecular scales aretreated each by means of the most suitable level of theory.

Place, publisher, year, edition, pages
John Wiley & Sons, 2014. Vol. 35, no 22, 1609-1617 p.
Keyword [en]
Multiconfigurational Perturbation theory, correlation energy, excited states, deoxythymidine, acrolein, coelentramide
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-228141DOI: 10.1002/jcc.23666ISI: 000339958300001OAI: oai:DiVA.org:uu-228141DiVA: diva2:732643
Available from: 2014-07-04 Created: 2014-07-04 Last updated: 2017-12-05Bibliographically approved

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Farahani, PooriaAquilante, Francesco

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