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