TURBOMOLE Modules > Treatment of Solvation Effects with COSMO

Is the use of COSMO not possible for heavy elements?

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pandaaka:
Hi,

I am trying to using COSMO in some calculations involving a curium centre, but as I work through cosmoprep I hit a problem. When I accept the following default

 amat = amat.cosmo

I get the error

 setcosrad : unknown atom types!

It seems that parameters are only defined up to element 94 (Pu). Can anybody suggest a way that I can get COSMO to work in this case?

Thanks

corey.taylor:
Just like to bump this as I have had the same problem. This post is from some time ago, is it still the case that COSMO parameters are only available up to Pu?

uwe:
Hi,

the radii for individual elements can be defined in the control file in the $cosmo_atoms section. If you have an element which has no default radius, it can be defined there.

Regards,
Uwe

corey.taylor:
Great cheers, will do that!

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