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The assessment and application of an approach to noncovalent interactions: the energy decomposition analysis (EDA) in combination with DFT of revised dispersion correction (DFT-D3) with Slater-type orbital (STO) basis set

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Abstract

An assessment study is presented about energy decomposition analysis (EDA) in combination with DFT including revised dispersion correction (DFT-D3) with Slater-type orbital (STO) basis set. There has been little knowledge about the performance of the EDA + DFT-D3 concerning STOs. In this assessment such an approach was applied to calculate noncovalent interaction energies and their corresponding components. Complexes in S22 set were used to evaluate the performance of EDA in conjunction with four representative types of GGA-functionals of DFT-D3 (BP86-D3, BLYP-D3, PBE-D3 and SSB-D3) with three STO basis sets ranging in complexity from DZP, TZ2P to QZ4P. The results showed that the approach of EDA + BLYP-D3/TZ2P has a better performance not only in terms of calculating noncovalent interaction energy quantitatively but also in analyzing corresponding energy components qualitatively. This approach (EDA + BLYP-D3/TZ2P) was thus applied further to two representative large-system complexes including porphine dimers and fullerene aggregates to gain a better insight into binding characteristics.

The assessment of EDA+DFT-D3/STOs to noncovalent interactions

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Acknowledgments

Financial support by the National Natural Science Foundation of China (No. 21173069) is acknowledged. We are grateful to Dr. Andreas Hesselmann at Lehrstuhl für Theoretische Chemie, Universität Erlangen-Nürnberg for his results of SAPT-DFT calculation. Authors would also like to thank Prof. Christian Mück-lichtenfeld at Organisch-Chemisches Institut der Universität Münster for his structure of porphine dimers. The computation of the Gaussian is supported by the School of Chemical and Environmental Sciences, Henan Normal University.

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Authors and Affiliations

  1. KLGHEI of Environment and Energy Chemistry, School of Chemistry and Chemical Engineering, Sun Yat-sen University, Guangzhou, 510275, China

    Wei Gao, Huajie Feng & Liuping Chen

  2. College of Pharmacy, Guangdong Pharmaceutical University, Guangzhou, 510006, China

    Wei Gao

  3. School of Chemical and Environmental Sciences, Key Laboratory of Green Chemical Media and Reactions, Ministry of Education, Henan Normal University, Xinxiang, Henan, 453007, China

    Xiaopeng Xuan

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  1. Wei Gao
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Correspondence to Liuping Chen.

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Gao, W., Feng, H., Xuan, X. et al. The assessment and application of an approach to noncovalent interactions: the energy decomposition analysis (EDA) in combination with DFT of revised dispersion correction (DFT-D3) with Slater-type orbital (STO) basis set. J Mol Model 18, 4577–4589 (2012). https://doi.org/10.1007/s00894-012-1425-0

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