[CP2K-user] [CP2K:15382] BASIS SETS

[sumit agrawal]

Thanks a lot!!!

Very helpful....

On Sun, May 16, 2021 at 2:47 PM Tahere Kheshti <tahere... at gmail.com>
wrote:

> 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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