Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation

Yury Minenkov, Giovanni Bistoni, Christoph Riplinger, Alexander A. Auer, Frank Neese, Luigi Cavallo

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31 Scopus citations

Abstract

In this work, we tested canonical and domain based pair natural orbital coupled cluster methods (CCSD(T) and DLPNO-CCSD(T), respectively) for a set of 32 ligand exchange and association/dissociation reaction enthalpies involving ionic complexes of Li, Be, Na, Mg, Ca, Sr, Ba and Pb(ii). Two strategies were investigated: in the former, only valence electrons were included in the correlation treatment, giving rise to the computationally very efficient FC (frozen core) approach; in the latter, all non-ECP electrons were included in the correlation treatment, giving rise to the AE (all electron) approach. Apart from reactions involving Li and Be, the FC approach resulted in non-homogeneous performance. The FC approach leads to very small errors (
Original languageEnglish (US)
Pages (from-to)9374-9391
Number of pages18
JournalPhys. Chem. Chem. Phys.
Volume19
Issue number14
DOIs
StatePublished - 2017

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