[CP2K:9145] BSSE

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Jun 22 07:29:13 UTC 2017


you can find examples in 

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 


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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