VDW A1: Difference between revisions
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{{DISPLAYTITLE:VDW_A1}} | {{DISPLAYTITLE:VDW_A1}} | ||
{{TAGDEF|VDW_A1|[real]}} | {{TAGDEF|VDW_A1|[real]}} | ||
Description: {{TAG|VDW_A1}} | Description: {{TAG|VDW_A1}} sets the scaling <math>a_{1}</math> of the critical radii in the rational Becke-Johnson damping function of the DFT-D3 and [[DFT-D4]] methods. | ||
---- | ---- | ||
{{TAG|VDW_A1}} | {{TAG|VDW_A1}} allows to set the scaling <math>a_{1}</math> of the critical radii in the rational Becke-Johnson damping function: | ||
*[[DFT-D3]] ({{TAG|IVDW}}=12). | |||
*[[simple-DFT-D3]] ({{TAG|IVDW}}=15 with {{TAG|SDFTD3_DAMPING}}=rational, mrational, or optimizedpower). | |||
*[[DFT-D4]] ({{TAG|IVDW}}=13). | |||
== Related tags and articles == | == Related tags and articles == | ||
[[DFT-D3]] | {{TAG|IVDW}}, | ||
{{TAG|VDW_A2}}, | |||
[[DFT-D3]], | |||
[[simple-DFT-D3]], | |||
[[DFT-D4]] | |||
{{sc|VDW_A1|Examples|Examples that use this tag}} | {{sc|VDW_A1|Examples|Examples that use this tag}} | ||
Latest revision as of 11:06, 2 March 2026
VDW_A1 = [real]
Description: VDW_A1 sets the scaling [math]\displaystyle{ a_{1} }[/math] of the critical radii in the rational Becke-Johnson damping function of the DFT-D3 and DFT-D4 methods.
VDW_A1 allows to set the scaling [math]\displaystyle{ a_{1} }[/math] of the critical radii in the rational Becke-Johnson damping function:
- DFT-D3 (IVDW=12).
- simple-DFT-D3 (IVDW=15 with SDFTD3_DAMPING=rational, mrational, or optimizedpower).
- DFT-D4 (IVDW=13).
Related tags and articles
IVDW, VDW_A2, DFT-D3, simple-DFT-D3, DFT-D4