<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt">Respected Dr. Luana<br><br>Thanks for the ellaboration.<br><br><div>Best wishes<br>Masood<br></div><div style="display: block;" class="yahoo_quoted"> <br> <br> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 12pt;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> On Wednesday, January 15, 2014 2:43 PM, Víctor Luaña Cabal <victor@fluor.quimica.uniovi.es> wrote:<br> </font> </div> <div class="y_msg_container">On Wed, Jan 15, 2014 at 09:44:58AM +0100, Georg Eickerling wrote:<br clear="none">> Hi,<br clear="none">> <br clear="none">> I guess you are asking for something like Baders QTAIM which will
for<br clear="none">> example provide the density at the bond critical point (local mininum<br clear="none">> along the bond-path connecting to atoms) as a criterion? See the AIM<br clear="none">> module of WIEN2K and the external CRITIC program (listed on the wien<br clear="none">> page under software goodies) for details.<br clear="none"><br clear="none">To complete a correct answer: It is also possible to integrate the<br clear="none">electron density and other escalar fields in the basin related to an<br clear="none">atom. A complete topological code should include such ability to perform<br clear="none">the complete QTAIM task. The "critic" (see critic2 for the most recent<br clear="none">public version) code is able to read wien2k outpput and provide you the<br clear="none">charges for the basin of different atoms. Even non nuclear maxima. See<br clear="none">details of the code in CPC (Computer Physics Communications).<br
clear="none"><br clear="none">Best regards,<br clear="none"> Dr Víctor Luaña<br clear="none"> University of Oviedo<div class="yqt4257784989" id="yqtfd16766"><br clear="none">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a></div><br><br></div> </div> </div> </div>
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