Is the use of COSMO not possible for heavy elements?

[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!

[arturosauza]

What is the proper way to define the radius for heavy elements?

I am trying to optimize the molecular geometry of a system containing an americium (III) ion. I included the following cosmo related keywords in the control file:

Code: [Select]

$cosmo
   solvent=Water
$cosmo_atoms
am
   radius=  2.4400

Still, I am getting the following error when running initially a single-point:

Code: [Select]

there are 1 real representations :   a

 maximum number of shells which are related by symmetry :  1


 i/o-error : input variable is not integer
 WARNING : <rdebbs> could not read properly from string:


  $cosmo_atoms:cannot recognize atomic ind. list
COSMO: WARNING: problem reading $cosmo_atoms
COSMO: ERROR: no radius defined for atoms number     1

========================
 internal module stack:
------------------------
    ridft
========================

 COSMO: ERROR: missing radius
 ridft ended abnormally


[uwe]

$cosmo_atoms is using the traditional syntax also used for $atoms, so you need to add the atom numbers. If you are not using the simpler format in $atoms, you could just copy and paste the lines from $atoms that belong to am.

For example:

$atoms
am 1                                                                           \
   basis =am def-TZVP                                                          \
   ecp   =am def-ecp                                                           \

copy that to

$cosmo_atoms
am 1                                                                           \
   radius = 2.44

In this case Am is the first atom in the list of coordinates, so it is just a 1 here. Could be 2,5-6,12 for example.

The backslash at the end of the first line is important...

[arturosauza]

Thank you so much! it worked perfectly!