TURBOMOLE Users Forum
TURBOMOLE Modules => Treatment of Solvation Effects with COSMO => Topic started by: pandaaka on May 15, 2013, 01:55:20 PM
-
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
-
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?
-
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
-
Great cheers, will do that!