[CP2K:9145] BSSE

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

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