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

Valencià Castellano

Inici
Investigació
e-prints
22 - Física
Visualitza element

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 complet de l'element

Visualització (133.6Kb)

Pedersen, Bondo Thomas; Sánchez de Merás, Alfredo; Koch, Henrik

Aquest document és un/a article, creat/da en: 2004

Este documento está disponible también en : http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000120000019008887000001&idtype=cvips&prog=normal&doi=10.1063/1.1705575

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.

Veure al catàleg Trobes