Two-component calculations with COSMO?

[antti_karttunen]

Hi,

Is it sensible to combine two-component calculations ($soghf) with the COSMO solvation model? As the two-component calculation formalism is a quite new addition to Turbomole, I did not find any literature that discusses this issue. At least the ridft model allows to do this and the calculation finishes successfully, but can the results be considered theoretically sound? I would like to investigate a charged species with the two-component formalism and it would be interesting to see the effect of the solvent model, as well.

Best wishes,
Antti

[Arnim]

Hi Antti,

I don't know if there are publications with this combination, but technically COSMO will just be applied to the seperated densities (2 in RHF and 4 in UHF case). So, it should be as useful or meaningless as in normal DFT.

Cheers,
Arnim

[antti_karttunen]

Hi Arnim,

Thanks for the information, this is a good starting point for more detailed tests of the COSMO+2c combination.

Antti