[CP2K:9153] Re: BSSE

[Tommaso Francese]

Dear Prof. Hutter,
many thanks again for clarifying this point. Now i have a more clear idea on how to handle with it.

Best Regards,
Tommaso
> Il giorno 23 giu 2017, alle ore 09:16, hut... at chem.uzh.ch ha scritto:
> 
> Hi
> 
> &FRAGMENT sections obviously define the fragments. The order of
> definition is kept for the &CONFIGURATION sections.
> &CONFIGURATION sections are needed for all fragment configurations
> that are not standard.
> A standard configuration is one where charge and multiplicity
> are given by the atoms (charge=0, multiplicity=1 (even electrons) or
> multiplicity=2 (odd electrons)).
> To specify a non-standard configuration you need GLB_CONF and SUB_CONF
> to identify the configuration
> 
> &CONFIGURATION
>   GLB_CONF 1 1       # fragments included in configuration
>   SUB_CONF 1 0       # type of fragment (1=real, 0=ghost)
>   CHARGE 0     
>   MULTIPLICITY 2
> &END CONFIGURATION
> 
> see the output of the example you posted for clarity
> 
> 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 <mailto:cp... at googlegroups.com> wrote: -----To: cp2k <cp... at googlegroups.com <mailto:cp... at googlegroups.com>>
> From: tfran... at gmail.com <mailto:tfran... at gmail.com>
> Sent by: cp... at googlegroups.com <mailto:cp... at googlegroups.com>
> Date: 06/22/2017 03:52PM
> Subject: [CP2K:9153] Re: BSSE
> 
> Dear Prof. Hutter,thanks again for the help in the BSSE. 
> I took a look to the examples ad you suggested this morning, but, I would kindly ask you more details regarding the specific parts, making use of the input provided in the cp2k/tests/QS/regtest-gpw-3 for the OH-H2O-bsse.inp:
> &FORCE_EVAL METHOD Quickstep &BSSE   &FRAGMENT     LIST 1 3   &END FRAGMENT   &FRAGMENT     LIST 2 4 5   &END FRAGMENT   &CONFIGURATION     GLB_CONF 1 0     SUB_CONF 1 0     CHARGE 0     MULTIPLICITY 2   &END   &CONFIGURATION     GLB_CONF 1 1     SUB_CONF 1 0     CHARGE 0     MULTIPLICITY 2   &END   &CONFIGURATION     GLB_CONF 1 1     SUB_CONF 0 1     CHARGE 0      MULTIPLICITY 0   &END   &CONFIGURATION     GLB_CONF 1 1     SUB_CONF 1 1     CHARGE 0      MULTIPLICITY 2   &END &END BSSE
> 
> How the &CONFIGURATION relates to the &FRAGMENT ones? Does it follow a specific order, as set in the &FRAGMENT sections? 
> I have a dimer, formed by two radicals. Each radical has multiplicity equal 2, with an unpaired electron. Do I have to specify also GLB/SUB_CONF? If so, what does really mean these two flags and when do I have to make use of them?
> Thanks in advance again for the precious help!Best Regards,Tommaso 
> 
> 
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> 
> Il giorno mercoledì 21 giugno 2017 22:44:53 UTC+2, tfra... at gmail.com ha scritto:Dear all,may I kindly ask you if someone can:
> i) post the input file for a BSSE, for a general dimer case?
> ii) explain a little the different sections provided along with the BSSE flag?
> I have already read the relative section in the manual, but I would like to have a direct example to understand properly how to compute it.
> Thanks a lot,It is very important!
> Best Regards,Tommy
> 
> 
> 
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