6 research outputs found
Performance of dispersion-corrected density functional theory for thermochemistry and non-covalent interactions
Performance of Non-Local and Atom-Pairwise Dispersion Corrections to DFT for Structural Parameters of Molecules with Noncovalent Interactions
The nonlocal, electron density dependent dispersion correction
of Vydrov and Van Voorhis (Vydrov, O. A.; Van Voorhis, T. <i>J. Chem. Phys.</i> <b>2010</b>, <i>133</i>,
244103), termed VV10 or DFT-NL, has been implemented for structural
optimizations of molecules. It is tested in combination with the four
(hybrid)GGA density functionals TPSS, TPSS0, B3LYP, and revPBE38 for <i>inter</i>- and <i>intra</i>molecular noncovalent interactions
(NCI) and compared to results from atom-pairwise dispersion corrected
DFT-D3. The methods are applied to a wide range of different problems,
namely the S22 and S66 test sets, large transition metal complexes,
water hexamer clusters, hexahelicene, and four other difficult cases
of intramolecular NCI. Critical interatomic distances are computed
remarkably accurately by both dispersion corrections compared to theoretical
or experimental reference data and inter- and intramolecular interactions
are treated on equal footing. The methods can be recommended as reliable
and robust tools for geometry optimizations of large systems in which
long-range dispersion forces are crucial