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

[Raghav]

Dear Tiziano,

Thanks a lot for that prompt reply and pointing out the correct way to do 
this.

Best Regards,
Raghav

On Wednesday, 3 April 2019 13:47:44 UTC+5:30, Tiziano Müller wrote:
>
> 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 
> tiz... at chem.uzh.ch <javascript:> 
>
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