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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 EDFT-D2=EDFT+Edisp(D2) if x=d2 (see Ref. [2]), | The total energy will then be calculated as EDFT-D2=EDFT+Edisp(D2) if x=d2 (see Ref. [2]), | ||
- | EDFT-D3=EDFT+Edisp(D3) if x=d3 (see Ref. [3]), and EDFT-D4=EDFT+Edisp(D4) if x=d4 (see Ref. [4]). | + | EDFT-D3=EDFT+Edisp(D3) if x=d3 (see Ref. [3]), and |
+ | EDFT-D4=EDFT+Edisp(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]. |