Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions
NAGIOS: RODERIC FUNCIONANDO

Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions

DSpace Repository

Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions

Show simple item record

dc.contributor.author Pedersen, Bondo Thomas
dc.contributor.author Sánchez de Merás, Alfredo
dc.contributor.author Koch, Henrik
dc.date.accessioned 2010-06-14T08:15:09Z
dc.date.available 2010-06-14T08:15:09Z
dc.date.issued 2004
dc.identifier.uri http://hdl.handle.net/10550/12950
dc.language.iso en en
dc.relation http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000120000019008887000001&idtype=cvips&prog=normal&doi=10.1063/1.1705575 en
dc.source PEDERSEN, Thomas Bondo ; SANCHEZ DE MERÁS, Alfredo ; KOCH, Henrik. Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions. En: Journal of Chemical Physics, 2004, vol. 120, no. 19 en
dc.subject Optical rotation ; Coupled cluster calculations ; Organic compounds ; Polarisability ; Fullerene compounds en
dc.title Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions en
dc.type info:eu-repo/semantics/article en
dc.type info:eu-repo/semantics/publishedVersion en
dc.subject.unesco UNESCO::FÍSICA en
dc.identifier.doi 10.1063/1.1705575 en
dc.description.abstractenglish A new implementation of the approximate coupled cluster singles and doubles CC2 linear response model using Cholesky decomposition of the two-electron integrals is presented. Significantly reducing storage demands and computational effort without sacrificing accuracy compared to the conventional model, the algorithm is well suited for large-scale applications. Extensive basis set convergence studies are presented for the static and frequency-dependent electric dipole polarizability of benzene and C60, and for the optical rotation of CNOFH2 and (−)-trans-cyclooctene (TCO). The origin-dependence of the optical rotation is calculated and shown to persist for CC2 even at basis set convergence. en
dc.description.private Alfredo.Sanchez@uv.es en
dc.identifier.idgrec 015465 en

View       (133.6Kb)

This item appears in the following Collection(s)

Show simple item record

Search DSpace

Advanced Search

Browse

Statistics