A critical analysis of the performance of new generation functionals on the calculation of the (hyper) polarizabilities of clusters of varying stoichiometry: Test case the SimGen (m+n=7, n=0–7) clusters

The continuous efforts on the improvement of the Density Functional Theory (DFT) resulted to a plethora of new functionals. A choice of the promising ones belonging to the long-range corrected, hybrid meta-GGA, and the double-hybrid families along with the HF and MP2 ab initio methods have been intr...

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Bibliographic Details
Published in:Chemical physics letters 2010-09, Vol.498 (1-3), p.134-139
Main Authors: Xenides, Demetrios, Karamanis, Panaghiotis, Pouchan, Claude
Format: Article
Language:English
Subjects:
Chemical Sciences
or physical chemistry
Theoretical and
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Summary:The continuous efforts on the improvement of the Density Functional Theory (DFT) resulted to a plethora of new functionals. A choice of the promising ones belonging to the long-range corrected, hybrid meta-GGA, and the double-hybrid families along with the HF and MP2 ab initio methods have been introduced in electric response properties calculations of SimGen (m + n = 7, n = 0-7) clusters. An information theory based analysis of the obtained results enables us to assess the methods relative performance. The findings suggest that the methods are grouped, in respect to their overall performance, as: group A = MP2, B2PLYP, mPW2PLYP, group B = BLYP, B3LYP, group C = M06, CAM-B3LYP, LC-BLYP, HF and D = M06, with distinct and large differences between them. © 2010 Elsevier B.V. All rights reserved.
ISSN:0009-2614
DOI:10.1016/j.cplett.2010.08.050