[CP2K-user] [CP2K:15381] BASIS SETS

[Tahere Kheshti]

There are two ways:
the first: make one basis set file entitled" BASISSET" which contains your
basis sets data and in your input file in the DFT section, rename
BASIS_SET_FILE_NAME ./BASIS_MOLOPT to BASIS_SET_FILE_NAME ./BASISSET
or
the second: in your input file:
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
BASIS_SET_FILE_NAME GTH-BASIS-SETS
POTENTIAL_FILE_NAME GTH_POTENTIAL




On Sun, May 16, 2021 at 1:04 PM sumit agrawal <sumitag... at gmail.com>
wrote:

> Thanks for the reply!!!
>
> Yes we can use it. But how to insert two basis set files in the input
> file? Here I am attaching my input file. In this file I am using the
> BASIS_MOLOPT basis set for carbon and oxygen. Now I also incorporate
> GTH_BASIS_SETS for argon atoms. Can we insert both the basis set files?  If
> yes, can you please tell me how?
>
>
>
> Thanks,
> sumit
>
> On Sun, May 16, 2021 at 1:18 PM Tahere Kheshti <tahere... at gmail.com>
> wrote:
>
>> Dear Sumit
>> We can use different basis sets for all atoms.
>>
>> regards
>>
>> Tahere
>>
>> On Sun, May 16, 2021 at 11:12 AM sumit agrawal <sumitag... at gmail.com>
>> wrote:
>>
>>> Hii,
>>>
>>> Can we use two BASIS SETS files (BASIS_MOLOPT and GTH_BASIS_SETS) and
>>> one POTENTIAL (GTH_POTENTIAL) file for my system?
>>>
>>> Since my system contains Ar, C, O atoms. In BASIS_MOLOPT I am
>>> getting TZV2P-MOLOPT-GTH basis sets for C and O. But for Ar i want to use
>>> the TZVP-GTH basis set, which is available in GTH_BASIS_SETS.
>>>
>>> Please help!!
>>>
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