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Linear scaling multireference singles and doubles configuration interaction
Department of Theoretical Chemistry, Lund University.ORCID iD: 0000-0001-7567-8295
2008 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 128, no 22, 224106- p.Article in journal (Refereed) Published
Abstract [en]

A linear scaling multireference singles and doubles configuration interaction (MRSDCI) method has been developed. By using localized bases to span the occupied and virtual subspace, local truncation schemes can be applied in tandem with integral screening to reduce the various bottlenecks in a MRSDCI calculation. Among these, the evaluation of electron repulsion integrals and their subsequent transformation, together with the diagonalization of the large CI Hamiltonian matrix, correspond to the most computationally intensive steps in a MRSDCI calculation. We show that linear scaling is possible within each step. The scaling of the method with system size is explored with a system of linear alkane chains and we proceed to demonstrate this method can produce smooth potential energy surfaces via calculating the dissociation of trans-6-dodecene (C12H24) along the central C=C bond.

Place, publisher, year, edition, pages
2008. Vol. 128, no 22, 224106- p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-143880DOI: 10.1063/1.2937443PubMedID: 18554005OAI: oai:DiVA.org:uu-143880DiVA: diva2:392358
Available from: 2011-01-26 Created: 2011-01-25 Last updated: 2017-12-11

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Lindh, Roland

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