[CP2K-user] [CP2K:21126] Re: Auto-Basis for ADMM AUX-BASIS

[Frederick Stein]

Dear Michael,
To my knowledge, automatic basis set generation was never implemented for 
ADMM. If there is no basis set available, just use another smaller basis 
set such as the basis set of the next lowest cardinality (for example a 
DZVP basis for ADMM with a TZVP basis for the orbital basis) or the same 
basis set but with the most diffuse or even polarization functions removed.
HTH,
Frederick

Michael LaCount schrieb am Samstag, 8. Februar 2025 um 08:07:42 UTC+1:

> I am attempting to do a hybrid calculation using the ADMM method. I want 
> to include f-element atoms (U), but don't see any ADMM AUX-BASIS options 
> for lanthanides or actinides. When playing around I tried submitting a job 
> without specifying an AUX-BASIS for the U kind. I wasn't sure if there was 
> a way to exclude a particular kind for the ADMM method. However, the error 
> message I recieved gave me new questions:  
>
>  *** WARNING in qs_environment.F:799 :: Automatic Generation of AUX_FIT ***
>  *** basis. This is experimental code.                                  ***
>
>
>
>  *******************************************************************************
>  *   ___                                                                   
>     *
>  *  /   \                                                                 
>      *
>  * [ABORT]                                                                 
>     *
>  *  \___/              Automatic basis set generation not activated       
>      *
>  *    |                                                                   
>      *
>  *  O/|                                                                   
>      *
>  * /| |                                                                   
>      *
>  * / \                                                       
>  auto_basis.F:385 *
>
>  *******************************************************************************
>
> This suggests there is a way to auto create an AUX- BASIS  on the fly for 
> those without an AUX-BASIS. I found examples pertaining to RI calculations, 
> but couldn't get them to work for the ADMM method.
>
> My question, is auto generation of  AUX-BASIS   for ADMM currently 
> possible? Is there an example set of inputs I could reference? also what is 
> the minimum version of CP2K necessary? I currently have a build of 2024.2, 
> but can update if necessary.
>

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