LVDW ONECELL

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Revision as of 10:38, 15 October 2019 by Mewes (talk | contribs) (Created this page to oppose some misleading documentation in the ASE documentation.)
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LVDW_ONECELL = one bool for each dimension X Y Z
Default: LVDW_ONECELL = F F F 

Description: LVDW_ONECELL  can be used to disable vdW interaction with mirror image in X Y Z direction. This is advisable for molecular calculations in the gas-phase. In all other cases, use the default.

Note: There is some confusing documentation on the ASE pages, which states that "T T T" enables the interaction with neighboring cells. However, as states above the opposite is the case and TRUE disables the interaction ("F F F" = interactions switched on, "T T T" = interactions switched off).


Related Tags and Sections

IVDW, Many-body dispersion energy,

Examples that use this tag