[CP2K:9153] Re: BSSE

[hut... at chem.uzh.ch]

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 wrote: -----To: cp2k <cp... at googlegroups.com>
From: tfran... at gmail.com
Sent by: 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 













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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