<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt">Thank you Georg for the input. I believe, your suggestion will work for me. I will search for it. <br>Never tried AIM module of WIEN2K and the external CRITIC program, so might contact you in case of problem ? <br><div><br></div><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 1:46 PM, Georg Eickerling <georg.eickerling@physik.uni-augsburg.de> wrote:<br> </font> </div> <div class="y_msg_container">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">regards<br clear="none"><br clear="none">Georg<br clear="none"><br clear="none"><br clear="none"><br clear="none">Am Wed, 15 Jan 2014 00:37:53 -0800 (PST)<br clear="none">schrieb Masood Yousaf <<a shape="rect" ymailto="mailto:masoodyousaf1@yahoo.com" href="mailto:masoodyousaf1@yahoo.com">masoodyousaf1@yahoo.com</a>>:<div class="yqt9229526105" id="yqtfd15876"><br clear="none"><br clear="none">> Dear Fellows<br clear="none">> <br clear="none">> I know how to calculate contour charge density plots for certain<br
clear="none">> planes. I want to quantify the charge density (as a single value of<br clear="none">> charge density) in between two species i.e., along the bond length.<br clear="none">> Kindly suggest a way to quantify the charge density. <br clear="none">> <br clear="none">> <br clear="none">> Thank You<br clear="none">> <br clear="none">> Best wishes<br clear="none">> Masood<br clear="none">> Universiti Tecknologi Malaysia</div><br clear="none">> <br clear="none"><br clear="none"><br clear="none"><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"
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