[CP2K-user] Using Geep for QM/MM with xtb

[Matt W]

At the moment only DFT can use GEEP.
All semi-empirical methods can only use coulomb coupling, to my knowledge.
Matt

On Thursday, April 8, 2021 at 5:43:31 PM UTC+1 am... at gmail.com wrote:

> Dear cp2k user,
> I'm interested in using xtb to do some QM/MM calculations with GEEP.
>
> I have first tried to do it with ECOUPL COULOMB:
>
> &FORCE_EVAL
>   &QMMM
>     &CELL
>     ECOUPL COULOMB
>   &END QMMM
> &END FORCE_EVAL
>
> This works fine. However, when I change the ECOUPL to GAUSS
>
> &FORCE_EVAL
>   &QMMM
>     ECOUPL GAUSS
>     USE_GEEP_LIB 12
>     &PERIODIC
>       GMAX     1.0E+00
>       &MULTIPOLE ON
>          RCUT     1.0E+01
>          EWALD_PRECISION     1.0E-06
>       &END
>     &END PERIODIC
>   &END QMMM
> &END FORCE_EVAL
>
> I got the error
>
>
>  *******************************************************************************
>  **                                                                        
>    **
>  **             #######  ##     ## ##     ## ##     ##                    
>     **
>  **            ##     ## ###   ### ###   ### ###   ###                    
>     **
>  **            ##     ## #### #### #### #### #### ####                    
>     **
>  **            ##     ## ## ### ## ## ### ## ## ### ##                    
>     **
>  **            ##  ## ## ##     ## ##     ## ##     ##                    
>     **
>  **            ##    ##  ##     ## ##     ## ##     ##  T.Laino and 
> F.Mohamed **
>  **             ##### ## ##     ## ##     ## ##     ##  2005 - 2015        
>    **
>  **                                                                        
>    **
>  **                                                     Calculation 
> Started.. **
>
>  *******************************************************************************
>
>  *******************************************************************************
>
>
>  *******************************************************************************
>  *   ___                                                                  
>      *
>  *  /   \                                                                  
>     *
>  * [ABORT]                                                                
>      *
>  *  \___/    Value requested, but no value set getting value from keyword 
> GMAX *
>  *    |                              of section EWALD                      
>     *
>  *  O/|                                                                    
>     *
>  * /| |                                                                    
>     *
>  * / \                                        
> input/input_section_types.F:1105 *
>
>  *******************************************************************************
>
> The input have been attached.
>
>
>
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