Clarification for the BSSE printed energies

Sharma SRK Chaitanya Yamijala sharma... at gmail.com
Thu Aug 9 01:16:58 CEST 2018


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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