BSSE

[tfran... at gmail.com]

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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