[CP2K:8694] meaning of global and subconfigurations in bsse calculation

[S Ling]

Hi

My understanding is that GLB_CONF defines whether there are basis sets
imposed on each fragment (including the ghost atoms, 1: yes, 0: no), and
SUB_CONF defines whether a fragment is included in the electronic structure
calculation. If both fragments are neutral and closed-shell, I think you
don't need to specify the &CONFIGURATION sections.

SL

On 14 Feb 2017 15:29, "David T" <amazing... at gmail.com> wrote:

Dear all

I am trying to understand the meaning of global and subsystem configuration
in a bsse calculation.

I guess the sybsystem is simply the different parts of the system I would
like to study, for instance AB I will define 2 fragment and then I will
have subsystem 1 0 and 0 1.

On the other hand I am lost in the possible meaning of global
configuration, the only information I could find here on the group was an
topic from which I've seen it is defined several time so I wonder if the
input I found is correct and the meaning of it.

  &BSSE
    &FRAGMENT
      LIST ...
    &END FRAGMENT
   &FRAGMENT
      LIST ....
    &END FRAGMENT
    &CONFIGURATION
     GLB_CONF 1 1
     SUB_CONF 1 1
    &END

  &CONFIGURATION
     GLB_CONF 1 0
     SUB_CONF 1 0
   &END

   &CONFIGURATION
     GLB_CONF 0 1
     SUB_CONF 0 1
   &END
   &CONFIGURATION
     GLB_CONF 1 1
     SUB_CONF 1 0
   &END
   &CONFIGURATION
     GLB_CONF 1 1
     SUB_CONF 0 1
   &END
  &END BSSE

what I would have done is

GLB_CONF 1 1
SUB_CONF 1 1

GLB_CONF 1 1
SUB_COND 1 0

GLB_CONF 1 1
SUB_CONF 0 1

Nevertheless also in this case it seems strange to me have to define the
global configuration so that I imagine I'm missing something.

Any comment, advice or even link to examples which I could not find are
more than welcome

Cheers
Davide

-- 
You received this message because you are subscribed to the Google Groups
"cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an
email to cp2k+uns... at googlegroups.com.
To post to this group, send email to cp... at googlegroups.com.
Visit this group at https://groups.google.com/group/cp2k.
For more options, visit https://groups.google.com/d/optout.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170214/aef63fb4/attachment.htm>