Criteria for choosing basis set in cp2k

[Shweta Choudhary]

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. 

[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

[Shweta Choudhary]

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

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