VDW S6: Difference between revisions

Latest revision as of 09:56, 30 January 2026

VDW_S6 = [real]

Description: VDW_S6 defines the global scaling factor [math]\displaystyle{ s_{6} }[/math].

VDW_S6 sets the global scaling factor [math]\displaystyle{ s_{6} }[/math] for the DFT-D2, DFT-D4, DFT-ulg, and Tkatchenko-Scheffler methods.

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 {{TAGDEF|VDW_S6|[real]}}
-Description: {{TAG|VDW_S6}} sets the global scaling factor or steepness factor in the damping functions of van der Waals methods.
+Description: {{TAG|VDW_S6}} defines the global scaling factor <math>s_{6}</math>.
 ----
-{{TAG|VDW_S6}} allows to set the value of a parameter in damping functions:
+{{TAG|VDW_S6}} sets the global scaling factor <math>s_{6}</math> for the [[DFT-D2]], [[DFT-D4]], [[DFT-ulg]], and [[Tkatchenko-Scheffler_method|Tkatchenko-Scheffler]] methods.
-*Global scaling <math>s_{6}</math> of the dipole-dipole damping function of the [[DFT-D2]],{{cite|grimme:jcc:06}} [[DFT-D4]],{{cite|caldeweyher:jcp:2019}} DFT-D3 (only possible for the [[simple-DFT-D3]] package{{cite|ehlert:joss:2024}}), [[DFT-ulg]]{{cite|kim:jpcl:2012}} and [[Tkatchenko-Scheffler_method|Tkatchenko-Scheffler]]{{cite|tkatchenko:prl:09}} methods.
-*Steepness factor <math>a_0</math> in [[DDsC_dispersion_correction|DDsC]].{{cite|steinmann:jctc:11}}
-{{NB|mind|The setting of <math>s_{6}</math> with {{TAG|VDW_S6}} is possible when using the DFT-D3 implementation in the [[simple-DFT-D3]] package, but not with the VASP implementation of [[DFT-D3]].}}
 == Related tags and articles ==
 [[DFT-D2]],
-[[simple-DFT-D3]],
 [[DFT-D4]],
 [[DFT-ulg]],
-[[Tkatchenko-Scheffler_method|Tkatchenko-Scheffler method]],
+[[Tkatchenko-Scheffler_method|Tkatchenko-Scheffler method]]
-[[DDsC_dispersion_correction|DDsC]]
 {{sc|VDW_S6|Examples|Examples that use this tag}}