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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
0 answers
100 views

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
110 views

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
182 views

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 ...
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7 votes
1 answer
6k views

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