Title

Performance Assessment of Density-Functional Methods for Study of Charge-Transfer Complexes

Document Type

Article

Journal/Book Title

Journal of Computational Chemistry

Publication Date

3-2003

Publisher

Wiley-Blackwell

Volume

24

Issue

5

First Page

623

Last Page

631

DOI

10.1002/jcc.10226

Abstract

Various density functionals are applied to a number of weakly bound intermolecular π–π charge-transfer (CT) complexes. Most functionals, including the recently developed mPWPW91 and mPW1PW91, grossly underestimate experimental excitation energies; good agreement is obtained only with the half-and-half hybrid BH&HLYP functional. PW91PW91 provides the best agreement with intermolecular distances measured in crystal, while the BH&HLYP values are about 0.1 Å too long. Various hybrid functionals with nonlocal exchange correction provide binding energies that compare favorably with the experimental heats of formation measured in solution. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 623–631, 2003

Comments

Performance Assessment of Density-Functional Methods for Study of Charge-Transfer Complexes

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Published by Wiley-Blackwell in Journal of Computational Chemistry.

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