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the_density_functional_program [2024/01/08 13:24] – external edit 127.0.0.1the_density_functional_program [2024/01/27 11:30] – [Empirical damped dispersion correction] hesselmann
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 Gradient contributions from the D3 and D4 dispersion correction are automatically computed in DFT geometry optimisations. Gradient contributions from the D3 and D4 dispersion correction are automatically computed in DFT geometry optimisations.
 +
 +Note that not all functionals implemented in Molpro (and Libxc) are known to the D4 program (and vice versa). And in some cases the functionals supported by D4 might have a different identifier than used in Molpro. To see which functionals can be used with D4, see the documentation at [[https://github.com/dftd4/dftd4]]. Most functionals supported by D4 can also be given by their Libxc names, for example
 +<code>  
 +ks,gga_x_b88,gga_c_p86,disp=d4
 +</code>
 +using the ''B88'' exchange and ''P86'' correlation functional names as defined in the Libxc library. For compound functionals like B+P86 it is important to //insert the exchange functional first and the correlation functional second//!
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 References:\\ References:\\