Comparative studies of density functionals in modelling hydrogen bonding energetics of acrylamide dimers
Journal
Coupled Systems Mechanics
Journal Volume
6
Journal Issue
3
Pages
369-376
Date Issued
2017
Author(s)
Abstract
Intermolecular interaction energies and conformer geometries of the hydrogen bonded acrylamide dimers have been studied by using the second order Møller Plesset (MP2) perturbation theory and the density functional theory (DFT) with 17 density functionals. Dunning’s correlation consistent basis sets (up to aug cc pV T Z) 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 me thod at the complete basis set ( CCSD(T) T)/ limit in order to determ ine the relative performance of the studied density functionals. Overall, dispersion energy corrected density functionals outperform uncorrected ones. The ω B97XD density functional is particularly effective in terms of both accuracy and computational cost in estimating the reference energy value s using small basis sets and is highly recommended for similar calculations for larger systems.
Type
journal article