Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/7776
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dc.contributor.authorPiecuch, Piotr-
dc.contributor.authorWloch, Marta-
dc.contributor.authorVarandas, António J. C.-
dc.date.accessioned2009-02-17T10:33:34Z-
dc.date.available2009-02-17T10:33:34Z-
dc.date.issued2008en_US
dc.identifier.citationTheoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 120:1 (2008) 59-78en_US
dc.identifier.urihttp://hdl.handle.net/10316/7776-
dc.description.abstractAbstract The goal of this paper is to examine the performance of the conventional and renormalized single-reference coupled-cluster (CC) methods in calculations of the potential energy surface of the water molecule. A comparison with the results of the internally contracted multi-reference configuration interaction calculations including the quasi-degenerate Davidson correction (MRCI(Q)) and the spectroscopically accurate potential energy surface of water resulting from the use of the energy switching (ES) approach indicates that the relatively inexpensive completely renormalized (CR) CC methods with singles (S), doubles (D), and a non-iterative treatment of triples (T) or triples and quadruples (TQ), such as CR-CCSD(T), CR-CCSD(TQ), and the recently developed rigorously size extensive extension of CR-CCSD(T), termed CR-CC(2,3), provide substantial improvements in the results of conventional CCSD(T) and CCSD(TQ) calculations at larger internuclear separations. It is shown that the CR-CC(2,3) results corrected for the effect of quadruply excited clusters through the CR-CC(2,3)+Q approach can compete with the highly accurate MRCI(Q) data. The excellent agreement between the CR-CC(2,3)+Q and MRCI(Q) results suggests ways of improving the global potential energy surface of water resulting from the use of the ES approach in the regions of intermediate bond stretches and intermediate energies connecting the region of the global minimum with the asymptotic regions.en_US
dc.language.isoengeng
dc.rightsopenAccesseng
dc.titleApplication of renormalized coupled-cluster methods to potential function of wateren_US
dc.typearticleen_US
dc.identifier.doi10.1007/s00214-007-0297-3en_US
item.languageiso639-1en-
item.fulltextCom Texto completo-
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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