Issue 22, 2015

Incremental evaluation of coupled cluster dipole polarizabilities


In this work we present the first implementation of the incremental scheme for coupled cluster linear-response frequency-dependent dipole polarizabilities. The implementation is fully automated and makes use of the domain-specific basis set approach. The accuracy of the approach is determined on the basis of a test suite of 47 molecules and small clusters. The local approximation in the coupled cluster singles and doubles polarizability exhibits a mean error of 0.02% and a standard deviation of 0.32% when using a third-order incremental expansion. With the proposed approach, it is possible to compute polarizabilities with larger basis sets compared to the canonical implementation and thus it is possible to obtain higher total accuracy. The incremental scheme yields the smallest errors for weakly-bound and quasi-linear systems, while two- and three-dimensional (cage-like) structures exhibit somewhat larger errors as compared to the full test set.

Graphical abstract: Incremental evaluation of coupled cluster dipole polarizabilities

Supplementary files

Article information

Article type
03 Nov 2014
08 Dec 2014
First published
16 Dec 2014
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2015,17, 14284-14296

Author version available

Incremental evaluation of coupled cluster dipole polarizabilities

J. Friedrich, H. R. McAlexander, A. Kumar and T. D. Crawford, Phys. Chem. Chem. Phys., 2015, 17, 14284 DOI: 10.1039/C4CP05076B

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