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A Two-Scale Approach to Electron Correlationin Multiconfigurational Perturbation Theory
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.ORCID-id: 0000-0002-8453-5664
2014 (engelsk)Inngår i: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 35, s. 1609-1617Artikkel i tidsskrift (Fagfellevurdert) 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 environmentis 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 proposedscheme represent a hierarchical approach to the electroncorrelation problem, where two molecular scales aretreated each by means of the most suitable level of theory.

sted, utgiver, år, opplag, sider
2014. Vol. 35, s. 1609-1617
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URN: urn:nbn:se:kth:diva-215150DOI: 10.1002/jcc.23666OAI: oai:DiVA.org:kth-215150DiVA, id: diva2:1146652
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QC 20171004

Tilgjengelig fra: 2017-10-03 Laget: 2017-10-03 Sist oppdatert: 2017-10-04bibliografisk kontrollert

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