VDW_SR
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