[CP2K:7402] Some questions regarding BSSE correction in CP2k

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Feb 4 08:54:56 UTC 2016


it is E(A)_AB with structure of A from AB. This is just a way 
to calculate an approximation to the BSSE, no physical meaning
behind the structure of A.


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: Bharat Medasani 
Sent by: cp... at googlegroups.com
Date: 02/04/2016 07:08AM
Subject: [CP2K:7402] Some questions regarding BSSE correction in CP2k

I am trying to understand how to do BSSE calculations and some things are confusing to me.
>From what I understand to get BSSE of system containing AB parts, we need  E(A)_AB and E(B)_AB, in addition to E(AB)_AB, E(A)_A and E(B)_Bwhere the subscript refers to the basis. I understand that the last two energies are strictly not required. 
What is confusing to me is1)do we have to do a static calculation for E(A)_AB or full relaxation for E(A)_AB?2) if it is static calculation what is the conformation of A that goes into the E(A)_AB calculation. Is it the conformation of A as part of AB or theconformation of A obtained from E(A)_A relaxation?3) From the way CP2K BSSE calculation input is setup, I think that the conformation of A as part of AB goes into the E(A)_AB calculation.If so what are are the implications if the conformation of A as part of AB is different to a considerable extent from the conformation of independent A.


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