Show simple item record  

dc.contributor.authorde Lange, Katrina M.
dc.contributor.authorLane, Joseph R.
dc.date.accessioned2011-03-07T01:57:26Z
dc.date.available2011-03-07T01:57:26Z
dc.date.issued2011
dc.identifier.citationde Lange, K.M. & Lane, J.R. (2011). Explicit correlation and intermolecular interactions: Investigating carbon dioxide complexes with the CCSD(T)-F12 method. Journal of Chemical Physics, 134(3), 034301.en_NZ
dc.identifier.urihttps://hdl.handle.net/10289/5143
dc.description.abstractWe have optimized the lowest energy structures and calculated interaction energies for the CO₂–Ar, CO₂–N₂, CO₂–CO, CO₂–H₂O, and CO₂–NH₃ dimers with the recently developed explicitly correlated coupled cluster singles doubles and perturbative triples [CCSD(T)]-F12 methods and the associated VXZ-F12 (where X = D,T,Q) basis sets. For a given cardinal number, we find that results obtained with the CCSD(T)-F12 methods are much closer to the CCSD(T) complete basis set limit than the conventional CCSD(T) results. The relatively modest increase in the computational cost between explicit and conventional CCSD(T) is more than compensated for by the impressive accuracy of the CCSD(T)-F12 method. We recommend use of the CCSD(T)-F12 methods in combination with the VXZ-F12 basis sets for the accurate determination of equilibrium geometries and interaction energies of weakly bound electron donor acceptor complexes.en_NZ
dc.format.mimetypeapplication/pdf
dc.language.isoen
dc.publisherAmerican Institute of Physicsen_NZ
dc.relation.urihttp://jcp.aip.org/resource/1/jcpsa6/v134/i3/p034301_s1en_NZ
dc.rightsCopyright (2011) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Journal of Chemical Physics and may be found at http://jcp.aip.org/resource/1/jcpsa6/v134/i3/p034301_s1.en_NZ
dc.subjectcarbon compoundsen_NZ
dc.subjectcoupled cluster calculationsen_NZ
dc.subjectvan der Waals forcesen_NZ
dc.titleExplicit correlation and intermolecular interactions: Investigating carbon dioxide complexes with the CCSD(T)-F12 methoden_NZ
dc.typeJournal Articleen_NZ
dc.identifier.doi10.1063/1.3526956en_NZ
dc.relation.isPartOfThe Journal of Chemical Physicsen_NZ
pubs.begin-page1en_NZ
pubs.elements-id35774
pubs.end-page9en_NZ
pubs.issue3en_NZ
pubs.volume134en_NZ


Files in this item

This item appears in the following Collection(s)

Show simple item record