|
|
|
Pedersen, Bondo Thomas; Sánchez de Merás, Alfredo; Koch, Henrik
|
|
This document is a artículo publicadoDate2004
|
|
Este documento está disponible también en :
http://hdl.handle.net/10550/12950
|
|
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.
|
|
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 |
|
http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000120000019008887000001&idtype=cvips&prog=normal&doi=10.1063/1.1705575
|