Questions tagged [dispersion-correction]
For questions regarding theoretical/computational methods to account for dispersion interactions.
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Rationalisation of stabilising dispersion interactions in HgS via QM
It is well-known that mercury(II) sulfide, HgS, is extremely inert- for example, it has one of the lowest solubilities of nearly all known compounds in water(check Wikipedia). There are two well-known ...
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What is the physical significance of the damping function in calculation of vdW interaction energy?
In order to take care for the singularity (also removing the double counting of exchange-correlation) obtained with this expression,
$$E_\mathrm{vdW} = \frac{C^6}{R^6}$$
many type of damping functions ...
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Reaction between Polyvinylpyrrolidone (PVP) and NaOH
I am using polyvinylpyrrolidone (PVP) as a dispersant in a reaction. The reaction contains concentrated NaOH (pH of the NaOH solution is 12 to which PVP is added). When I add the PVP, the solution ...
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Why does DFT-D finds different optimized geometries for the same structure when using different input geometry files?
When I change c lattice parameter and optimize the structure with DFT-D, every time I get a significantly different geometry with different energy? Why is this happening with DFT-D?
user95071
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Can density functional approximations including dispersion correction perform worse than without it?
I am trying correlate some experimental properties of a molecule to its calculated equilibrium geometry. To do so, I calculated the geometry and energy of some conformers.
Now, I obtain mixed results ...
user32223
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How to use dispersion correction with TPSSh in Gaussian 16?
A colleague of mine suggested to use TPSSh as a functional. Since I am applying Grimme's D3 dispersion correction by default, I was surprised that it wasn't implemented in the standard density ...
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