Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (11): 2553-2558.doi: 10.3866/PKU.WHXB20111017


Calculation of the Binding Energies of Different Types of Hydrogen Bonds Using GGA Density Functional and Its Long-Range, Empirical Dispersion Correction Methods

SUN Tao, WANG Yi-Bo   

  1. Key Laboratory of Guizhou High Performance Computational Chemistry, Guiyang 550025, P. R. China; Department of Chemistry, Guizhou University, Guiyang 550025, P. R. China
  • Received:2011-05-06 Revised:2011-07-07 Published:2011-10-27
  • Contact: WANG Yi-Bo
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20463002) and Natural Science for Youth Foundation of Guizhou University, China (2009068).

Abstract: We investigated eleven exchange-correlation energy density functionals including generalized gradient approximation (GGA) (PBE, PW91), meta-GGA (M06-L), hyper-GGA (M06-2X, B3LYP, X3LYP), LC-DFT methods (CAM-B3LYP, LC-ωPBE, ωB97X), and density functional theory with dispersion corrections (DFT-D) methods (ωB97X-D, B97-D) for their performance in describing systems with conventional and non-conventional hydrogen bonds. After comparing the results using the benchmark CCSD(T)/aug-cc-pVQZ approach we found that the M06-2X and ωB97X-D functionals provided the most accurate and reliable results for the fifteen systems studied in this work with strong, moderate, and weak hydrogen bonds. It is important to employ an appropriate basis set to predict the binding energy of hydrogen bonds for all DFT methods and we found that the basis set of 6-311++G(2d, 2p) or aug-cc-pVDZ is adequate. The effect of the basis set superposition error (BSSE) is relatively small for the DFT methods tested. All the methods except for ωB97X and ωB97X-D were found to produce equally accurate or even more accurate results without BSSE correction.

Key words: Density functional theory, Hydrogen bond, Intermolecular interaction, Basis set, Basis set superposition error


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