LVDW ONECELL
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,