LVDW ONECELL: Difference between revisions
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{{TAGDEF|LVDW_ONECELL| one BOOL per dimension X Y Z | F F F }} | {{TAGDEF|LVDW_ONECELL| one BOOL per dimension X Y Z | F F F }} | ||
Description: {{TAGDEF|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 | Description: {{TAGDEF|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). | 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). | ||
Revision as of 10:39, 15 October 2019
LVDW_ONECELL = one BOOL per 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,