title: Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions.
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.
authors.affiliation: Institute of Molecular Science, Department of Physical Chemistry, University of Valencia, E-46100 Burjassot, Valencia, Spain. Thomas.Pedersen@teokem.lu.se
authors.forename: Thomas Bondo
authors.initials: TB
authors.lastname: Pedersen
authors.forename: Alfredo M J
authors.initials: AM
authors.lastname: Sánchez de Merás
authors.forename: Henrik
authors.initials: H
authors.lastname: Koch