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

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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 C-60, 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. (C) 2004 American Institute of Physics.

Detaljer

Författare
  • Thomas Pedersen
  • A M J Sánchez de Meras
  • H Koch
Externa organisationer
  • External Organization - Unknown
Forskningsområden

Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Teoretisk kemi
Originalspråkengelska
Sidor (från-till)8887-8897
TidskriftJournal of Chemical Physics
Volym120
Utgivningsnummer19
StatusPublished - 2004
PublikationskategoriForskning
Peer review utfördJa
Externt publiceradJa