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Assessment for the mean value total dressing method: Comparison with coupled cluster including triples methods for BF, NO+, CN+, C2, BeO, NH3, CH2, H2O, BH, HF, SiH2, Li2, LiNa, LiBe+, NeH+, and O3

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Assessment for the mean value total dressing method: Comparison with coupled cluster including triples methods for BF, NO+, CN+, C2, BeO, NH3, CH2, H2O, BH, HF, SiH2, Li2, LiNa, LiBe+, NeH+, and O3

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dc.contributor.author García Cuesta, Inmaculada
dc.contributor.author Sánchez Marín, José
dc.contributor.author Sánchez de Merás, Alfredo
dc.contributor.author Ben Amor, N.
dc.date.accessioned 2010-06-21T10:31:45Z
dc.date.available 2010-06-21T10:31:45Z
dc.date.issued 1997
dc.identifier.citation GARCÍA CUESTA, I. ; SÁNCHEZ MARÍN, J. ; SÁNCHEZ DE MERÁS, A. ; BEN AMOR, N. Assessment for the mean value total dressing method: Comparison with coupled cluster including triples methods for BF, NO+, CN+, C2, BeO, NH3, CH2, H2O, BH, HF, SiH2, Li2, LiNa, LiBe+, NeH+, and O3. En: Journal of Chemical Physics, 1997, vol. 107, no. 16 en
dc.identifier.uri http://hdl.handle.net/10550/13034
dc.description.abstract Limited previous experience with the mean value total dressing (MVTD) method had shown that MVTD energies for closed shell systems are generally better than CCSD(T) ones compared to FCI. The method, previously published as total dressing 2′(td-2′), is based on the single reference intermediate Hamiltonian theory. It is not a CC method but deals in a great part with the same physical effects that CC methods that incorporate amplitudes of triples such as CCSDT or its CCSDT-1n approaches. A number of test calculations comparing to diverse CC methods, as well as FCI and experiment when available, have been performed. The tests concern equilibrium energies in NH3 and CH2, equilibrium energies and distances in some diatomics (BF, NO+, CN+, C2, BeO), different bond breaking situations (H2O, BH, HF, SiH2) and spectroscopic properties of different bonding conditions (Li2, LiNa, LiBe+, NeH+, and O3). The results are in general closer to the full CCSDT ones in the equilibrium regions and close to CCSDT-1 along most dissociation curves. A few exceptions to this rule are analyzed with the help of an approach to MVTD that does not take into account the effects of linked quadriexcitations. Such analysis suggests the interest of improving the treatment of effects of linked triples in the MVTD model. The separate contributions of linked and unlinked triples and quadruples are also analyzed for some of the above diatomics representing different behaviors of bond breaking. The interest of such analysis is illustrated in the NeH+ molecule. The MVTD results show, in general, a high quality, provided that the nature of the correlation problem does not become largely multiconfigurational, as occurs in multiple bond dissociation or in the asymmetric stretching of ozone. en_US
dc.language.iso en en
dc.subject Boron compounds ; Nitrogen compounds ; Water ; Ammonia ; Ozone ; Organic compounds ; Carbon compounds ; Beryllium compounds ; Hydrogen compounds ; Silicon compounds ; Lithium ; Lithium compounds ; Carbon ; Neon compounds ; Coupled cluster calculations ; Dissociation ; Dissociation energies ; Positive ions en
dc.title Assessment for the mean value total dressing method: Comparison with coupled cluster including triples methods for BF, NO+, CN+, C2, BeO, NH3, CH2, H2O, BH, HF, SiH2, Li2, LiNa, LiBe+, NeH+, and O3 en
dc.type journal article es_ES
dc.subject.unesco UNESCO::FÍSICA::Química física en
dc.identifier.doi 10.1063/1.474293 en
dc.type.hasVersion VoR es_ES
dc.identifier.url http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000107000016006306000001&idtype=cvips&prog=normal&doi=10.1063/1.474293 en

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