ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Alkane dimers interaction: a semi-local MGGA functional study

L. Ferrighi, G. Madsen, B. Hammer.

Chemical Physics Letters, 492, 183-186, (2010)

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.

DOI: 10.1016/j.cplett.2010.04.034
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