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the_density_functional_program [2023/07/31 15:42] – [Orientation of atomic grids (ORIENT)] hesselmann | the_density_functional_program [2024/01/27 11:30] – [Empirical damped dispersion correction] hesselmann | ||
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Grid points very close to the nucleus can have very small grid weights which can drop below machine precsion (~10d-16) when the radial grid is very large. These can be discarded with the option '' | Grid points very close to the nucleus can have very small grid weights which can drop below machine precsion (~10d-16) when the radial grid is very large. These can be discarded with the option '' | ||
- | ==== Grid caching (GRIDSAVE, NOGRIDSAVE) ==== | ||
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- | '' | ||
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- | disables the disk caching of the grid, i.e, forces the recalculation of the grid each time it is needed. | ||
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- | '' | ||
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- | forces the use of a grid cache where possible. | ||
==== Grid symmetry (GRIDSYM, | ==== Grid symmetry (GRIDSYM, | ||
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It has been observed by Mardirossian and Head-Gordon that several density functionals from the Minnesota group, including M06, M11, M06-L, M06-HF and M11-L, exhibit a very slow convergence of intermolecular interaction energies with respect to the basis set, see [[https:// | It has been observed by Mardirossian and Head-Gordon that several density functionals from the Minnesota group, including M06, M11, M06-L, M06-HF and M11-L, exhibit a very slow convergence of intermolecular interaction energies with respect to the basis set, see [[https:// | ||
+ | ==== Note on MK00 and MK00B functionals === | ||
+ | The MK00 and MK00B functionals (termed MGGA_X_MK00 and MGGA_X_MK00B in LibXC) [[https:// | ||
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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:// | ||
+ | < | ||
+ | ks, | ||
+ | </ | ||
+ | using the '' | ||
+ | |||
+ | |||
References: | References: |