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

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Masur, Oliver ; Usvyat, Denis ; Schütz, Martin
License: Allianz- bzw. Nationallizenz
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Date of publication of this fulltext: 21 Oct 2016 11:21


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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