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