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Coupled Systems Mechanics Volume 6, Number 3, September 2017 , pages 369-376 DOI: https://doi.org/10.12989/csm.2017...369 |
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Comparative studies of density functionals in modelling hydrogen bonding energetics of acrylamide dimers |
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Yi-De Lin, Yi-Siang Wang and Sheng D. Chao
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| Abstract | ||
| Intermolecular interaction energies and conformer geometries of the hydrogen bonded acrylamide dimers have been studied by using the second-order Moller-Plesset (MP2) perturbation theory and the density functional theory (DFT) with 17 density functionals. Dunning\'s correlation consistent basis sets (up to aug-cc-pVTZ) have been used to study the basis set effects. The DFT calculated interaction energies are compared to the reference energy data calculated by the MP2 method and the coupled cluster method at the complete basis set (CCSD(T)/CBS) limit in order to determine the relative performance of the studied density functionals. Overall, dispersion-energy-corrected density functionals outperform uncorrected ones. The wB97XD density functional is particularly effective in terms of both accuracy and computational cost in estimating the reference energy values using small basis sets and is highly recommended for similar calculations for larger systems. | ||
| Key Words | ||
| acrylamide dimer; ab initio calculation; density functional theory; hydrogen bonded complexes | ||
| Address | ||
| Yi-De Lin, Yi-Siang Wang and Sheng D. Chao: Institute of Applied Mechanics, National Taiwan University, Taipei 106, Taiwan, R.O.C. | ||
