<div dir="ltr">Thanks. On Thursday, February 4, 2016 at 12:55:02 AM UTC-8, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">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: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Uc2fzNEJFwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="Uc2fzNEJFwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: -----To: cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="Uc2fzNEJFwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: Bharat Medasani Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Uc2fzNEJFwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> 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, -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Uc2fzNEJFwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Uc2fzNEJFwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/optout</a>. </blockquote></div>