Alkane dimers interaction: A semi-local MGGA functional study

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  • Lara Ferrighi, Denmark
  • Georg Kent Hellerup Madsen, Denmark
  • Bjørk Hammer
  • Interdisciplinary Nanoscience Center
  • Department of Chemistry
  • Department of Physics and Astronomy
  • Teoretisk naturvidenskab

The interaction energies of a series of n-alkane dimers, from methane to decane, have been investigated with Density Functional Theory (DFT), using the MGGA-M06-L density functional. The results are compared both to the available wavefunction-based values as well as to dispersion corrected DFT values. The MGGA-M06-L density functional is a semi-local functional designed and has proven to provide accurate estimates of dispersion interactions for several systems at moderate computational cost. In the present application, it reproduces the trends obtained by the more expensive wavefunction methods well and represent a valuable and transferable alternative to the dispersion corrected DFT methods.

Original languageEnglish
JournalChemical Physics Letters
Pages (from-to)183–186
Number of pages4
Publication statusPublished - 2010

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