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

doi:10.1039/c7cp00836h

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

Research output: Contribution to journal › Article › peer-review

48 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 language	English (US)
Pages (from-to)	9374-9391
Number of pages	18
Journal	Phys. Chem. Chem. Phys.
Volume	19
Issue number	14
DOIs	https://doi.org/10.1039/c7cp00836h
State	Published - 2017

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at King Abdullah University of Science and Technology (KAUST) in Thuwal, Saudi Arabia. G. Bistoni and A. A. Auer gratefully acknowledge the financial support of the SPP 1807 “Control of London dispersion interactions in molecular chemistry” of the DFG. Open Access funding provided by the Max Planck Society.

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

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 (",

author = "Yury Minenkov and Giovanni Bistoni and Christoph Riplinger and Auer, {Alexander A.} and Frank Neese and Luigi Cavallo",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at King Abdullah University of Science and Technology (KAUST) in Thuwal, Saudi Arabia. G. Bistoni and A. A. Auer gratefully acknowledge the financial support of the SPP 1807 “Control of London dispersion interactions in molecular chemistry” of the DFG. Open Access funding provided by the Max Planck Society.",

year = "2017",

doi = "10.1039/c7cp00836h",

language = "English (US)",

volume = "19",

pages = "9374--9391",

journal = "Phys. Chem. Chem. Phys.",

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publisher = "Royal Society of Chemistry",

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Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation. / Minenkov, Yury; Bistoni, Giovanni; Riplinger, Christoph et al.
In: Phys. Chem. Chem. Phys., Vol. 19, No. 14, 2017, p. 9374-9391.

Research output: Contribution to journal › Article › peer-review

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AU - Bistoni, Giovanni

AU - Riplinger, Christoph

AU - Auer, Alexander A.

AU - Neese, Frank

AU - Cavallo, Luigi

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at King Abdullah University of Science and Technology (KAUST) in Thuwal, Saudi Arabia. G. Bistoni and A. A. Auer gratefully acknowledge the financial support of the SPP 1807 “Control of London dispersion interactions in molecular chemistry” of the DFG. Open Access funding provided by the Max Planck Society.

PY - 2017

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AB - 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 (

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

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