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The orbital-specific virtual local triples correction: OSV-L(T)

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Schütz, Martin ; Yang, Jun ; Chan, Garnet Kin-Lic ; Manby, Frederick R. ; Werner, Hans-Joachim
License: Allianz- bzw. Nationallizenz
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Date of publication of this fulltext: 21 Oct 2016 11:13


A local method based on orbital specific virtuals (OSVs) for calculating the perturbative triples correction in local coupled cluster calculations is presented. In contrast to the previous approach based on projected atomic orbitals (PAOs), described by Schütz [J. Chem. Phys.113, 9986 (Year: 2000)]10.1063/1.1323265, the new scheme works without any ad hoc truncations of the virtual space to ...


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