[CP2K-user] [CP2K:11516] How to use Basis Set Data from two different Basis set files

[Tiziano Müller]

Hi Raghav,

On 03.04.19 10:11, Raghav wrote:
> Dear all,
> 
> I want to use Basis Set data from two different files *BASIS_MOLOPT* and 
> *GTH_BASIS_SETS*. Will copying the content from BASIS_MOLOPT to 
> GTH_BASIS_SETS and specifying *BASIS_SET_FILE_NAME* as *GTH_BASIS_SETS 
> *work? Or this is not the right way to do it?

Yes it will work. No, I would not recommend this.

You can specify

   BASIS_SET_FILE_NAME ...

multiple times with different file names, see

 
https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html#BASIS_SET_FILE_NAME

Therefore

   BASIS_SET_FILE_NAME BASIS_MOLOPT
   BASIS_SET_FILE_NAME GTH_BASIS_SETS

should work.

Best regards,
Tiziano


> 
> Could anyone please clarify this?
> 
> Thanks and Regards,
> Raghav
> 
> 
> **
> 
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-- 
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
www.chem.uzh.ch
tiziano... at chem.uzh.ch