<div dir="ltr"><div>Thanks </div><div> On Tuesday, 14 February 2017 19:15:49 UTC, S Ling wrote:</div><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; padding-left: 1ex; border-left-color: rgb(204, 204, 204); border-left-width: 1px; border-left-style: solid;">Hi My understanding is that GLB_CONF defines whether there are basis sets imposed on each fragment (including the ghost atoms, 1: yes, 0: no), and SUB_CONF defines whether a fragment is included in the electronic structure calculation. If both fragments are neutral and closed-shell, I think you don't need to specify the &CONFIGURATION sections. SL <div> <div class="gmail_quote">On 14 Feb 2017 15:29, "David T" <<a onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;" href="javascript:" target="_blank" rel="nofollow" gdf-obfuscated-mailto="f1vWj9D5BwAJ">amazi...@gmail.com</a>> wrote: <blockquote style="margin: 0px 0px 0px 0.8ex; padding-left: 1ex; border-left-color: rgb(204, 204, 204); border-left-width: 1px; border-left-style: solid;"><div dir="ltr">Dear all I am trying to understand the meaning of global and subsystem configuration in a bsse calculation. I guess the sybsystem is simply the different parts of the system I would like to study, for instance AB I will define 2 fragment and then I will have subsystem 1 0 and 0 1. On the other hand I am lost in the possible meaning of global configuration, the only information I could find here on the group was an topic from which I've seen it is defined several time so I wonder if the input I found is correct and the meaning of it. &BSSE &FRAGMENT LIST ... &END FRAGMENT &FRAGMENT LIST .... &END FRAGMENT &CONFIGURATION GLB_CONF 1 1 SUB_CONF 1 1 &END &CONFIGURATION GLB_CONF 1 0 SUB_CONF 1 0 &END &CONFIGURATION GLB_CONF 0 1 SUB_CONF 0 1 &END &CONFIGURATION GLB_CONF 1 1 SUB_CONF 1 0 &END &CONFIGURATION GLB_CONF 1 1 SUB_CONF 0 1 &END &END BSSE what I would have done is GLB_CONF 1 1 SUB_CONF 1 1 GLB_CONF 1 1 SUB_COND 1 0 GLB_CONF 1 1 SUB_CONF 0 1 Nevertheless also in this case it seems strange to me have to define the global configuration so that I imagine I'm missing something. Any comment, advice or even link to examples which I could not find are more than welcome Cheers Davide </div> -- 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 onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;" href="javascript:" target="_blank" rel="nofollow" gdf-obfuscated-mailto="f1vWj9D5BwAJ">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;" href="javascript:" target="_blank" rel="nofollow" gdf-obfuscated-mailto="f1vWj9D5BwAJ">cp...@googlegroups.com</a>. Visit this group at <a onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;" href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow">https://groups.google.com/group/cp2k</a>. For more options, visit <a onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;" href="https://groups.google.com/d/optout" target="_blank" rel="nofollow">https://groups.google.com/d/optout</a>. </blockquote></div> </div> </blockquote></div>