CCSDTQ optimized geometry of water dimer

dc.contributor.author	Lane, Joseph R.
dc.date.accessioned	2013-01-23T03:54:21Z
dc.date.available	2013-01-23T03:54:21Z
dc.date.copyright	2013-01-08
dc.date.issued	2013
dc.description.abstract	The equilibrium geometry of the lowest energy structure of water dimer [(H₂O)₂] has been investigated using coupled cluster theory. A hierarchy of conventional coupled cluster methods is utilized up to singles doubles triples and quadruples excitations (CCSDTQ). The geometry of (H₂O)₂ is also optimized using the explicitly correlated coupled cluster singles doubles and perturbative triples [CCSD(T)-F12b] method. Overall, we find that the effect of including excitations beyond CCSD(T) is smaller than inclusion of core-valence correlation and comparable to scalar-relativistic and adiabatic effects.	en_NZ
dc.identifier.citation	Lane, J. R. (2013). CCSDTQ optimized geometry of water dimer. Journal of Chemical Theory and Computation, 9(1), 316-323.	en_NZ
dc.identifier.doi	10.1021/ct300832f	en_NZ
dc.identifier.issn	1549-9618
dc.identifier.uri	https://hdl.handle.net/10289/7098
dc.language.iso	en
dc.publisher	American Chemical Society	en_NZ
dc.relation.isPartOf	Journal of Chemical Theory and Computation	en_NZ
dc.relation.ispartof	Journal of Chemical Theory and Computation
dc.title	CCSDTQ optimized geometry of water dimer	en_NZ
dc.type	Journal Article	en_NZ
dspace.entity.type	Publication
pubs.begin-page	316	en_NZ
pubs.end-page	323	en_NZ
pubs.issue	1	en_NZ
pubs.volume	9	en_NZ

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