LVDW ONECELL: Difference between revisions

Revision as of 14:04, 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 "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).

Related Tags and Sections

IVDW, Many-body dispersion energy,

Examples that use this tag

Revision as of 10:41, 15 October 2019 (view source) Mewes (talk \| contribs) No edit summary ← Older edit		Revision as of 14:04, 12 November 2019 (view source) Karsai (talk \| contribs) No edit summary Newer edit →
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	{{TAGDEF\|LVDW_ONECELL\| ~~one BOOL per dimension X Y Z~~ \| ~~F F F~~ }}		{{TAGDEF\|LVDW_ONECELL\|[logical][logical][logical]\| .FALSE. .FALSE. .FALSE. }}

	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.