VDW S9: Difference between revisions
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Description: {{TAG|VDW_S9}} sets the contribution of the three-body term to the dispersion energy. | Description: {{TAG|VDW_S9}} sets the contribution of the three-body term to the dispersion energy. | ||
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{{TAG|VDW_S9}} allows to set the coefficient <math>s_{9}</math> that multiplies the three-body (Axilrod–Teller–Muto) term in the DFT-D3 and DFT-D4 methods implemented in the [[simple DFT-D3]] ({{TAG|IVDW}}=15) and [[DFT-D4]] ({{TAG|IVDW}}=13) external packages, respectively. | {{TAG|VDW_S9}} allows to set the coefficient <math>s_{9}</math> that multiplies the three-body (Axilrod–Teller–Muto) term in the DFT-D3 and DFT-D4 methods implemented in the [[simple-DFT-D3]] ({{TAG|IVDW}}=15) and [[DFT-D4]] ({{TAG|IVDW}}=13) external packages, respectively. | ||
{{NB|mind| | {{NB|mind| | ||
*The {{TAG|VDW_S9}} tag is available from VASP.6.6.0 onwards. | *The {{TAG|VDW_S9}} tag is available from VASP.6.6.0 onwards. | ||
Latest revision as of 11:27, 2 March 2026
VDW_S9 = [real]
| Default: VDW_S9 | = 1 | if IVDW=13 (DFT-D4 package) |
| = 0 | if IVDW=15 (simple DFT-D3 package) | |
| = 0 | if IVDW=11 or 12 (cannot be changed) |
Description: VDW_S9 sets the contribution of the three-body term to the dispersion energy.
VDW_S9 allows to set the coefficient [math]\displaystyle{ s_{9} }[/math] that multiplies the three-body (Axilrod–Teller–Muto) term in the DFT-D3 and DFT-D4 methods implemented in the simple-DFT-D3 (IVDW=15) and DFT-D4 (IVDW=13) external packages, respectively.
| Mind: |
Related tags and articles
IVDW, VDW_S6, VDW_S8, simple-DFT-D3, DFT-D4