No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The full text of this article is not currently available.
Explicitly correlated coupled-cluster theory for static polarizabilities
K. D. Bonin and V. V. Kresin, Electric-Dipole Polarizabilities of Atoms, Molecules and Clusters (World Scientific, Singapore, 1997).
G. Maroulis, Computational Aspects of Electric Polarizability Calculations: Atoms, Molecules and Clusters (IOS Press, Amsterdam, The Netherlands, 2006).
R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules, The International Series of Monographs on Chemistry (Oxford University Press, New York, 1989).
W. Koch and M. C. Holthausen, A Chemist’s Guide to Density Functional Theory, 2nd ed. (Wiley-VCH, New York, 2001).
I. Shavitt and R. J. Bartlett, Many-Body Perturbation Theory and Coupled-Cluster Methods in Chemistry and Physics (Cambridge University Press, Cambridge, 2009).
V. Lotrich, N. Flocke, M. Ponton, A. D. Yau, S. A. Perera, E. Deumens, and R. J. Bartlett, “Parallel implementation of electronic structure energy, gradient and Hessian calculations,” J. Chem. Phys. 128, 194104 (2008), ACES III.
V. I. Lebedev and D. N. Laikov, Dokl. Math. 59, 477 (1999).
Article metrics loading...
A method of calculation of static polarizabilities with wavefunctions, corresponding to linearly approximated explicitly correlated coupled-cluster singles and doubles [CCSD(F12)] model, has been formulated and implemented. For the proper description of the response of system on applied electric field, modified ansatz is introduced for geminal part of cluster operators. Such extension of CCSD(F12) model provides balanced description of both perturbed and unperturbed wave functions, what leads to the increase of the accuracy of target polarizabilities. As a part of algorithm, explicitly correlated version of coupled-perturbed CCSD equations has also been derived and implemented. Numerical tests conducted for the set of eight molecules show good agreement between static polarizabilities, calculated with developed explicitly correlated approach and corresponding complete basis set results in regular CCSD already at triple-ζ level.
Full text loading...
Most read this month