Clarification for the BSSE printed energies

[Matt W]

I'd suggest doing it by hand at least once to get confident what the 
numbers are.

Add GHOST to the KIND section of the atoms you want to have just the basis 
of, or set BASIS_SET NONE to atoms of KIND you want to remove entirely.

Matt

On Wednesday, August 15, 2018 at 1:08:38 AM UTC+1, Sharma SRK Chaitanya 
Yamijala wrote:
>
> 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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