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

Matt Watkins mattwatkinsuk at gmail.com
Tue Oct 11 15:52:40 UTC 2022

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 
You can see if it might be adequate by then increasing to a triple zeta 
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 ....

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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