VDW S6: Difference between revisions
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{{TAG|VDW_S6}} allows to set the value of a parameter in damping functions: | {{TAG|VDW_S6}} allows to set the value of a parameter in damping functions: | ||
* | *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}} | *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]].}} | {{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]].}} | ||
Revision as of 08:28, 30 January 2026
VDW_S6 = [real]
Description: VDW_S6 sets the scaling factor or steepness factor in the damping functions of van der Waals methods.
VDW_S6 allows to set the value of a parameter in damping functions:
- Global scaling [math]\displaystyle{ s_{6} }[/math] of the dipole-dipole damping function of the DFT-D2,[1] DFT-D4,[2] DFT-D3 (only possible for the simple-DFT-D3 package[3]), DFT-ulg[4] and Tkatchenko-Scheffler[5] methods.
- Steepness factor [math]\displaystyle{ a_0 }[/math] in DDsC.[6]
| Mind: The setting of [math]\displaystyle{ s_{6} }[/math] with 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, DDsC
- ↑ S. Grimme, J. Comput. Chem. 27, 1787 (2006).
- ↑ E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth, and S. Grimme, J. Chem. Phys. 150, 154122 (2019).
- ↑ S. Ehlert, Simple dft-d3: library first implementation of the d3 dispersion correction, J. Open Source Softw. 9, 7169 (2024).
- ↑ H. Kim, J.-M. Choi, and W. A. Goddard, III, J. Phys. Chem. Lett. 3, 360 (2012).
- ↑ A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009).
- ↑ S. N. Steinmann and C. Corminboeuf, J. Chem. Theory Comput. 7, 3567 (2011).