TURBOMOLE Users Forum

TURBOMOLE Modules => Treatment of Solvation Effects with COSMO => Topic started by: pandaaka on May 15, 2013, 01:55:20 PM

Title: Is the use of COSMO not possible for heavy elements?
Post 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
Title: Re: Is the use of COSMO not possible for heavy elements?
Post by: corey.taylor on November 15, 2019, 02:46:31 PM
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?
Title: Re: Is the use of COSMO not possible for heavy elements?
Post by: uwe on November 15, 2019, 04:42:01 PM
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
Title: Re: Is the use of COSMO not possible for heavy elements?
Post by: corey.taylor on November 15, 2019, 04:54:30 PM
Great cheers, will do that!