How to use Basis Set Data from two different Basis set files

[Raghav]

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?

Could anyone please clarify this?

Thanks and Regards,

Raghav

[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
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tiziano...@chem.uzh.ch

[Raghav]

Dear Tiziano,

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

Best Regards,

Raghav

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