All Questions
Tagged with density-functional-theory dispersion-correction
5 questions
1
vote
0
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26
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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 ...
- 725
3
votes
0
answers
107
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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 ...
- 181
1
vote
1
answer
129
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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
8
votes
1
answer
193
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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
7
votes
1
answer
6k
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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 ...
- 44.4k