[CP2K-user] [CP2K:17838] Re: Criteria for choosing basis set in cp2k

[Shweta Choudhary]

Thank you for your response sir. I take care of this.

On Tue, 11 Oct, 2022, 9:22 PM Matt Watkins, <mattwatkinsuk at gmail.com> wrote:

> Hello,
> this can get complicated but general advice would be to use a MOLOPT basis
> set of at least double-zeta quality (two basis functions per orbital type).
> In a modern version of cp2k the can locate its DATA_DIR  which contains
> files with basis sets the first choice would be
> DZVP-MOLOPT-SR-GTH
> You can see if it might be adequate by then increasing to a triple zeta
> TZV2P-MOLOPT-SR-GTH
> and seeing if you are happy that things your are interested in haven't
> changed significantly.
> Other basis sets are available and there is quite a literature around ....
> Matt
>
> On Thursday, 6 October 2022 at 21:06:57 UTC+1 sc131... at gmail.com wrote:
>
>> Hi all,
>>
>> Can anyone please tell me how do we choose basis set is cp2k? Do we
>> optimize the basis set for different type of atoms? If yes, then how?
>>
>> Thanking you in anticipation.
>>
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