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

Bharat Medasani mbk... at gmail.com
Thu Feb 4 18:13:51 CET 2016


Thanks.

On Thursday, February 4, 2016 at 12:55:02 AM UTC-8, jgh wrote:
>
> Hi 
>
> 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. 
>
> 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 
> <javascript:> 
> Winterthurerstrasse 190 
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> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: Bharat Medasani 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 02/04/2016 07:08AM 
> Subject: [CP2K:7402] Some questions regarding BSSE correction in CP2k 
>
> Hello, 
> 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. 
> Thanks, 
>
>
>
>
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