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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 ...
Kanghun Kim's user avatar
3 votes
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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 ...
Pro's user avatar
  • 181
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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 ...
user510's user avatar
  • 864
1 vote
1 answer

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?
user avatar
8 votes
1 answer

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 ...
user avatar
7 votes
1 answer

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 ...
Martin - マーチン's user avatar