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 |