Clarification for the BSSE printed energies

Sharma SRK Chaitanya Yamijala sharma... at gmail.com
Wed Aug 15 02:08:38 CEST 2018


Hi again,

Sorry to trouble you. But, if it is possible, could anyone please comment 
on this?

Thanks,
Sharma.

On Wednesday, August 8, 2018 at 4:17:41 PM UTC-7, Sharma SRK Chaitanya 
Yamijala wrote:
>
> Dear Developers,
>
> Could you please clarify the energies printed during a BSSE calculation? 
> What do the energies of the configurations (11,10) and (11,1) correspond to?
>
> (a) I understood that for the system I am studying, (10,10), (01,01) and 
> (11,11) configurations correspond to ZnO slab, CO and slab+CO, respectively.
> (b) Based on the ghost atoms printed in the output, I am assuming that 
> (11,10) and (11,01) should correspond to Slab in entire basis and CO in 
> entire basis, respectively.
>
> However, the energies don't convey this (I can't imagine that CO will have 
> that much energy under complete basis set limit also). So, I believe there 
> is something wrong in my understanding and I request you to kindly clarify?
>
> Finally, may I know how do I get the energies of CO and Slab in entire 
> system basis using CP2K.
>
> Thanks for your support,
> Sincerely,
> Sharma.
>
>  -  BSSE CALCULATION         FRAGMENT CONF: 10        FRAGMENT SUBCONF: 
> 10     -
>   Total energy:                                             
> -9804.46805450031206
>
>
>  -  BSSE CALCULATION         FRAGMENT CONF: 01        FRAGMENT SUBCONF: 
> 01     -
>   Total energy:                                               
> -21.66724715167153
>
>
>  -  BSSE CALCULATION         FRAGMENT CONF: 11        FRAGMENT SUBCONF: 
> 10     -
>   Total energy:                                             
> -9826.17451086921392
>
>
>  -  BSSE CALCULATION         FRAGMENT CONF: 11        FRAGMENT SUBCONF: 
> 01     -
>   Total energy:                                             
> -9826.17451093090494
>
>
>  -  BSSE CALCULATION         FRAGMENT CONF: 11        FRAGMENT SUBCONF: 
> 11     -
>   Total energy:                                             
> -9826.17451091027942
>  
>
>
>  -------------------------------------------------------------------------------
>  -                                                                             
> -
>  -                                 BSSE 
> RESULTS                                -
>  -                                                                             
> -
>  -                 CP-corrected Total energy:        
> 0.039209                  -
>  -                                                                             
> -
>  -                       1-body contribution:    
> -9804.468055                  -
>  -                       1-body contribution:      
> -21.667247                  -
>  -                                                                             
> -
>  -                       2-body contribution:     
> 9826.174511                  -
>  -                 BSSE-free interaction energy:     
> 9826.174511               -
>
>  -------------------------------------------------------------------------------
>
> Here is my input related to BSSE.
>
>   &BSSE
>     &FRAGMENT
>        LIST 1..256
>      &END FRAGMENT
>
>      &FRAGMENT
>        LIST 257..258
>      &END FRAGMENT
>
>      &FRAGMENT_ENERGIES
>      &END FRAGMENT_ENERGIES
>   &END BSSE
>
>
>
>
>
> --------------------------------------------------------------------
> SRK *Chaitanya* Sharma, Yamijala.
> http://www.bmwong-group.com/group-members/
>
>
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