[CP2K:9148] BSSE

[Tommaso Francese]

Dear Prof. Hutter,
thanks a lot for your kind reply. 

I will follow your suggestions!

Best Regards,
Tommaso
> Il giorno 22 giu 2017, alle ore 09:29, hut... at chem.uzh.ch ha scritto:
> 
> Hi
> 
> you can find examples in 
> cp2k/tests/QS/regtest-gpw-3
> 
> General information on BSSE and the counterpoise correction can
> be found e.g. in Jensen "Introduction to computational chemistry"
> chapter 5.10
> 
> The BSSE subsections are:
> &FRAGMENT  -> list all atoms belonging to a specific fragment (repeat section)
> 
> this is all you need for a simple case.
> For restarts use also the &PRINT and &FRAGMENT_ENERGIES sections
> 
> For more complex schemes, with charge separation, spin multiplicities you
> need the section &CONFIGURATION 
> 
> 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: 06/21/2017 10:44PM
> Subject: [CP2K:9145] BSSE
> 
> 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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