[CP2K-user] [CP2K:17837] Re: Criteria for choosing basis set in cp2k

[Matt Watkins]

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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