NAGIOS: RODERIC FUNCIONANDO

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

Repositori DSpace/Manakin

IMPORTANT: Aquest repositori està en una versió antiga des del 3/12/2023. La nova instal.lació está en https://roderic.uv.es/

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

Mostra el registre parcial de l'element

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.citation 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.identifier.uri http://hdl.handle.net/10550/12950
dc.description.abstract 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_US
dc.language.iso en 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 journal article es_ES
dc.subject.unesco UNESCO::FÍSICA en
dc.identifier.doi 10.1063/1.1705575 en
dc.identifier.idgrec 015465 en
dc.type.hasVersion VoR es_ES
dc.identifier.url http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000120000019008887000001&idtype=cvips&prog=normal&doi=10.1063/1.1705575 en

Visualització       (133.6Kb)

Aquest element apareix en la col·lecció o col·leccions següent(s)

Mostra el registre parcial de l'element

Cerca a RODERIC

Cerca avançada

Visualitza

Estadístiques