SDFTD3 XC: Difference between revisions
(Created page with "{{DISPLAYTITLE:SDFTD3_XC}} {{TAGDEF|SDFTD3_XC|[string]|The functional set by the {{TAG|GGA}}, {{TAG|METAGGA}} or {{TAG|XC}} tag.}} Description: {{TAG|SDFTD3_XC}} sets the exchange-correlation functional which determines the van der Waals parameters used in the DFT-D3 method implemented in the simple-DFT-D3 package. ---- {{TAG|SDFTD3_XC}} allows to choose the exchange-correlation functional that determines which set of van der Waals parameters is used in the DFT-D3 m...") |
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{{TAG|METAGGA}}, | {{TAG|METAGGA}}, | ||
{{TAG|XC}}, | {{TAG|XC}}, | ||
{{TAG|DFTD4_XC}}, | |||
[[simple-DFT-D3]] | [[simple-DFT-D3]] | ||
Latest revision as of 13:41, 4 March 2026
SDFTD3_XC = [string]
Default: SDFTD3_XC = The functional set by the GGA, METAGGA or XC tag.
Description: SDFTD3_XC sets the exchange-correlation functional which determines the van der Waals parameters used in the DFT-D3 method implemented in the simple-DFT-D3 package.
SDFTD3_XC allows to choose the exchange-correlation functional that determines which set of van der Waals parameters is used in the DFT-D3 method implemented in the simple-DFT-D3 package (IVDW=15).
The possible choices (e.g., SDFTD3_XC=pbe, hse06, ...) depend on the damping function selected with the SDFTD3_DAMPING tag and are listed in the file param.f90 of the simple-DFT-D3 source code.
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Related tags and articles
IVDW, SDFTD3_DAMPING, GGA, METAGGA, XC, DFTD4_XC, simple-DFT-D3