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| the_density_functional_program [2024/12/16 20:31] – [LibXC functionals] hesselmann | the_density_functional_program [2025/01/09 09:54] (current) – fix layout doll | ||
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| The total energy will then be calculated as $$E_{\text{DFT-D2}}=E_{\text{DFT}}+E_{\text{disp}}(\mbox{D2})$$ if $x=d2$ (see Ref. [2]), | The total energy will then be calculated as $$E_{\text{DFT-D2}}=E_{\text{DFT}}+E_{\text{disp}}(\mbox{D2})$$ if $x=d2$ (see Ref. [2]), | ||
| - | $$E_{\text{DFT-D3}}=E_{\text{DFT}}+E_{\text{disp}}(\mbox{D3})$$ if $x=d3$ (see Ref. [3]), and $$E_{\text{DFT-D4}}=E_{\text{DFT}}+E_{\text{disp}}(\mbox{D4})$$ if $x=d4$ (see Ref. [4]). | + | $$E_{\text{DFT-D3}}=E_{\text{DFT}}+E_{\text{disp}}(\mbox{D3})$$ if $x=d3$ (see Ref. [3]), and |
| + | $$E_{\text{DFT-D4}}=E_{\text{DFT}}+E_{\text{disp}}(\mbox{D4})$$ if $x=d4$ (see Ref. [4]). | ||
| Currently the default dispersion correction added to the DFT energy is the D4 dispersion correction developed by Grimme //et al.//, see Ref. [4]. | Currently the default dispersion correction added to the DFT energy is the D4 dispersion correction developed by Grimme //et al.//, see Ref. [4]. | ||