Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/7773
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dc.contributor.authorVarandas, A.-
dc.date.accessioned2009-02-17T10:33:25Z-
dc.date.available2009-02-17T10:33:25Z-
dc.date.issued2008en_US
dc.identifier.citationTheoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 119:5 (2008) 511-521en_US
dc.identifier.urihttp://hdl.handle.net/10316/7773-
dc.description.abstractAbstract Configuration interaction and coupled cluster calculations are reported for He2 using various orbital basis sets of the d-aug-AVXZ type, with the results being extrapolated to the one electron basis set limit both with counterpoise and without counterpoise correction. A generalized uniform singlet- and triplet-pair extrapolation scheme has been utilized for such a purpose. Using appropriate corrections to mimic full configuration interaction, the energies were predicted in excellent agreement with the best available estimates. The results also suggest that extrapolation to the complete basis set limit may be a general alternative to the counterpoise correction that yields a more accurate potential energy while being more economical.en_US
dc.language.isoengeng
dc.rightsopenAccesseng
dc.titleCan extrapolation to the basis set limit be an alternative to the counterpoise correction? A study on the helium dimeren_US
dc.typearticleen_US
dc.identifier.doi10.1007/s00214-008-0419-6en_US
item.fulltextCom Texto completo-
item.languageiso639-1en-
item.grantfulltextopen-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.orcid0000-0003-1501-3317-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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