[CP2K:10615] Clarification for the BSSE printed energies

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Aug 16 13:50:58 CEST 2018


Hi

there is something wrong in your example. This is how it should be
for two fragments.

CP2K does 5 calculations at the given geometry:
Calculation    Fragment       Basis
    1             1 0           1 0
    2             0 1           0 1
    3             1 0           1 1
    4             0 1           1 1
    5             1 1           1 1

The printed 1-body energies are the ones of calculations 1 and 2
2-body contribution (and BSSE correction) is (1+2)-(3+4)
and total energy CP corrected is 5+BSSE correction.

regards

Juerg
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: "Sharma SRK Chaitanya Yamijala" 
Sent by: cp... at googlegroups.com
Date: 08/09/2018 01:17AM
Subject: [CP2K:10615] Clarification for the BSSE printed energies

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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