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Efficient and accurate treatment of weak pairs in local CCSD(T) calculations

Masur, Oliver, Usvyat, Denis and Schütz, Martin (2013) Efficient and accurate treatment of weak pairs in local CCSD(T) calculations. Journal of Chemical Physics 139, p. 164116.

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Abstract

Local coupled cluster theory is based on (i) a restriction of the list of pairs (or triples) of occupied molecular orbitals, and (ii) a truncation of the virtual space to orbital pair (or triple) specific subspaces. The latter is motivated by an exponential decay of the contributions to the pair energy with respect to the distance between related local occupied and virtual orbitals; the former ...

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Item type:Article
Date:2013
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick
Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz
Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > PD Dr. Denis Usvyat
Identification Number:
ValueType
10.1063/1.4826534DOI
Dewey Decimal Classification:500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Item ID:34735
Owner only: item control page

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