VDW SR: Difference between revisions

Latest revision as of 11:12, 2 March 2026

VDW_SR = [real]

Description: VDW_SR sets a parameter in the damping function of van der Waals methods.

VDW_SR allows to set the value of a parameter in the following methods:

Radii scaling [math]\displaystyle{ s_{r,6} }[/math] in the dipole-dipole zero-damping function of DFT-D3. VDW_SR can be used for both implementations of DFT-D3: DFT-D3 (IVDW=11) and simple-DFT-D3 (IVDW=15 with SDFTD3_DAMPING=zero or mzero).
Radii scaling [math]\displaystyle{ s_{R} }[/math] in the damping function of the Tkatchenko-Scheffler methods (IVDW=2 and 21).
Radii scaling [math]\displaystyle{ \beta }[/math] in the damping function of the many-body dispersion energy methods (IVDW=202 and 263).
TT-damping factor [math]\displaystyle{ b_0 }[/math] in DDsC (IVDW=4).

Related tags and articles

IVDW, VDW_SR, DFT-D3, simple-DFT-D3, Tkatchenko-Scheffler method, Tkatchenko-Scheffler method with iterative Hirshfeld partitioning, Many-body dispersion energy, Many-body dispersion energy with fractionally ionic model for polarizability, DDsC

Examples that use this tag

@@ Line 2: / Line 2: @@
 {{TAGDEF|VDW_SR|[real]}}
-Description: {{TAG|VDW_SR}} defines the damping function parameter <math>s_{R}</math> (or scaling factor).
+Description: {{TAG|VDW_SR}} sets a parameter in the damping function of van der Waals methods.
 ----
-{{TAG|VDW_SR}} sets the damping function parameter <math>s_{R}</math> (or scaling factor) in the [[DFT-D2]], [[DFT-D3]],  [[DDsC_dispersion_correction|DDsC]], [[Tkatchenko-Scheffler_method|Tkatchenko-Scheffler]] and [[Many-body dispersion energy|Many-body dispersion energy]] methods.
+{{TAG|VDW_SR}} allows to set the value of a parameter in the following methods:
+*Radii scaling <math>s_{r,6}</math> in the dipole-dipole zero-damping function of DFT-D3. {{TAG|VDW_SR}} can be used for both implementations of DFT-D3: [[DFT-D3]] ({{TAG|IVDW}}=11) and [[simple-DFT-D3]] ({{TAG|IVDW}}=15 with {{TAG|SDFTD3_DAMPING}}=zero or mzero).
+*Radii scaling <math>s_{R}</math> in the damping function of the Tkatchenko-Scheffler methods ({{TAG|IVDW}}=2 and 21).
+*Radii scaling <math>\beta</math> in the damping function of the many-body dispersion energy methods ({{TAG|IVDW}}=202 and 263).
+*TT-damping factor <math>b_0</math> in [[DDsC_dispersion_correction|DDsC]] ({{TAG|IVDW}}=4).
 == Related tags and articles ==
-[[DFT-D2]],
+{{TAG|IVDW}},
+{{TAG|VDW_SR}},
 [[DFT-D3]],
-[[DDsC_dispersion_correction|DDsC]],
+[[simple-DFT-D3]],
 [[Tkatchenko-Scheffler_method|Tkatchenko-Scheffler method]],
-[[Many-body dispersion energy|Many-body dispersion energy]]
+[[Tkatchenko-Scheffler method with iterative Hirshfeld partitioning]],
+[[Many-body dispersion energy|Many-body dispersion energy]],
+[[Many-body dispersion energy with fractionally ionic model for polarizability]],
+[[DDsC_dispersion_correction|DDsC]]
 {{sc|VDW_SR|Examples|Examples that use this tag}}