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

[David T]

Thanks 


On Tuesday, 14 February 2017 19:15:49 UTC, S Ling wrote:

> 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" <amazi... at gmail.com <javascript:>> 
> 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
>
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