LVDW ONECELL: Difference between revisions

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,

Examples that use this tag

Revision as of 10:38, 15 October 2019 (view source) Mewes (talk \| contribs) (Created this page to oppose some misleading documentation in the ASE documentation.)		Revision as of 10:39, 15 October 2019 (view source) Mewes (talk \| contribs) No edit summary Newer edit →
Line 1:		Line 1:
	{{TAGDEF\|LVDW_ONECELL\| one ~~bool for each~~ 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-phase. In all other cases, use the default.		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.