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the_density_functional_program [2024/01/08 13:24] – external edit 127.0.0.1 | the_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. | ||
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+ | 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:// | ||
+ | < | ||
+ | ks, | ||
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+ | using the '' | ||
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References: | References: |