[CP2K-user] [CP2K:20886] Re: Using the lanl2dz-ecp basis set

[Michela Benazzi]

Hi Zac,

I see that your LANL file only has the basis set for Al, not for Cu. You 
should copy paste the Cu basis set in the same file (for example, get it 
from Basis Set Exchange). Does that help?

Michela

On Friday, November 8, 2024 at 12:15:06 AM UTC-5 Zac Smith wrote:

> Dear CP2K Community，
> I tried to use lanl2dz-ecp basis set in the input file, but it never reads 
> successfully. Do you have any suggestions for modification? (I am attaching 
> the input file, output file and the basis set for your reference) Thanks.
>
>
> Have a good day
> Zac
>

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