LVDW ONECELL: Difference between revisions

Revision as of 14:06, 12 November 2019

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 Sections

IVDW, Many-body dispersion energy,

Examples that use this tag

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 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, 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 ".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).
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