Erroneous behaviour of the widely used MP2(full)/aug-cc-pVXZ (X = D, T) level of theory for evaluating the BSSE in ion-pi complexes

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dc.contributor.author Estarellas Martín, Carolina
dc.contributor.author Lucas, Xavier
dc.contributor.author Frontera Beccaria, Antonio
dc.contributor.author Quiñonero Santiago, David
dc.contributor.author Deyà Serra, Pere Maria
dc.date.accessioned 2018-10-03T12:43:58Z
dc.identifier.uri http://hdl.handle.net/11201/147899
dc.description.abstract [eng] Several complexes of benzene with alkaline cations and s-triazine with halide anions have been optimized using the MP2 method and several double-f and triple-f basis sets. The BSSE (basis set superposition error) counterpoise correction on the ion-p complexes was computed for Pople's and Dunning's basis sets using both frozen core and full core MP2 methods. An anomalous behaviour of the widely used MP2(full)/aug-cc-pVXZ (X = D,T) level of theory was observed, specially for sodium complexes. It is solved using the MP2(full)/aug-cc-pCVXZ (X = D,T) level of theory
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1016/j.cplett.2010.03.004
dc.relation.ispartof Chemical Physics Letters, 2010, vol. 489, num. 4-6, p. 254-258
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Erroneous behaviour of the widely used MP2(full)/aug-cc-pVXZ (X = D, T) level of theory for evaluating the BSSE in ion-pi complexes
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-10-03T12:43:58Z
dc.date.embargoEndDate info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess
dc.identifier.doi https://doi.org/10.1016/j.cplett.2010.03.004


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