LVDW ONECELL: Difference between revisions
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{{DISPLAYTITLE:LVDW_ONECELL}} | {{DISPLAYTITLE:LVDW_ONECELL}} | ||
{{TAGDEF|LVDW_ONECELL|[logical][logical][logical]| .FALSE. .FALSE. .FALSE. }} | {{TAGDEF|LVDW_ONECELL|[logical][logical][logical]| .FALSE. .FALSE. .FALSE. }} | ||
Revision as of 15:56, 7 April 2022
LVDW_ONECELL = [logical][logical][logical]
Default: LVDW_ONECELL = .FALSE. .FALSE. .FALSE.
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 ".TRUE. .TRUE. .TRUE." enables the interaction with neighboring cells. However, the opposite is the case and .TRUE. disables the interaction (".FALSE. .FALSE. .FALSE." = interactions switched on, ".TRUE. .TRUE. .TRUE." = interactions switched off).
Related tags and articles
IVDW, Many-body dispersion energy,