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		<title><![CDATA[Multiwfn forum / Multiwfn and CP search between atom]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=22</link>
		<description><![CDATA[The most recent posts in Multiwfn and CP search between atom.]]></description>
		<lastBuildDate>Wed, 07 Feb 2018 05:15:42 +0000</lastBuildDate>
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			<title><![CDATA[Re: Multiwfn and CP search between atom]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=64#p64</link>
			<description><![CDATA[<p>Q:</p><div class="quotebox"><blockquote><div><p>is it possible to compute critical points and bond paths only for selected pairs of atoms? Out of more than 400 BCps only 5 are of interest for me, and looking for those every time for multiple structures is a pain.</p></div></blockquote></div><p>A:</p><div class="quotebox"><blockquote><div><p>You can select &quot;1 Search CPs from a given starting point&quot;, then input index of two atoms, then midpoint of these two atoms will be used as starting point for searching CPs. I think this mode should be appropriate for your case.</p></div></blockquote></div>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Wed, 07 Feb 2018 05:15:42 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=64#p64</guid>
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			<title><![CDATA[Multiwfn and CP search between atom]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=61#p61</link>
			<description><![CDATA[<p>Below is a question asked by a Multiwfn user via E-mail, considering other users may also encounter this problem, I copy the question and my reply in this post</p><div class="quotebox"><blockquote><div><p>I&#039;d like to ask a short question about your Multiwfn program. I computed a set of critical points and bond paths, according to the QTAIM theory. Is there a simple way to determine which critical points belong to which bond (that is in-between which atoms such CP is located)? When saving a detailed data into the CPprop.txt this information if not present, doing it by hand or using the Multiwfn visualiser is very troublesome since the molecule is very large</p></div></blockquote></div><p>My reply</p><div class="quotebox"><blockquote><div><p>Here I take water as an example.<br />We first locate its CPs and generate bond paths, then go to &quot;-5 Modify or print detail or export paths, or calculate property along a path&quot;, select &quot;1 Print summary of paths&quot;, you will see</p><p>#&#160; &#160; 1&#160; &#160; &#160;CP:&#160; &#160; 4 (3,-1) ---&gt; CP:&#160; &#160; 2 (3,-3)&#160; &#160;Length:&#160; 1.41000<br />#&#160; &#160; 2&#160; &#160; &#160;CP:&#160; &#160; 4 (3,-1) ---&gt; CP:&#160; &#160; 1 (3,-3)&#160; &#160;Length:&#160; 0.27000<br />#&#160; &#160; 3&#160; &#160; &#160;CP:&#160; &#160; 5 (3,-1) ---&gt; CP:&#160; &#160; 3 (3,-3)&#160; &#160;Length:&#160; 0.27000<br />#&#160; &#160; 4&#160; &#160; &#160;CP:&#160; &#160; 5 (3,-1) ---&gt; CP:&#160; &#160; 2 (3,-3)&#160; &#160;Length:&#160; 1.41000</p><p>It is shown that CP4 links CP1 and CP2 via bond path #1 and #2. Then return to main menu of topology analysis and select option 0, you will see below information on console window</p><p> Summary of found CPs:<br />&#160; Index&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;XYZ Coordinate (Bohr)&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;Type<br />&#160; &#160; &#160;1&#160; &#160; -0.000000000&#160; &#160; -1.381088249&#160; &#160; -0.863018600&#160; &#160;(3,-3)&#160; Nuc:&#160; &#160; 3(H )<br />&#160; &#160; &#160;2&#160; &#160; -0.000000000&#160; &#160; -0.000000000&#160; &#160; &#160;0.225448153&#160; &#160;(3,-3)&#160; Nuc:&#160; &#160; 1(O )<br />&#160; &#160; &#160;3&#160; &#160; &#160;0.000000000&#160; &#160; &#160;1.381088249&#160; &#160; -0.863018600&#160; &#160;(3,-3)&#160; Nuc:&#160; &#160; 2(H )<br />&#160; &#160; &#160;4&#160; &#160; -0.000000000&#160; &#160; -1.139059094&#160; &#160; -0.680319212&#160; &#160;(3,-1)<br />&#160; &#160; &#160;5&#160; &#160; &#160;0.000000000&#160; &#160; &#160;1.139059094&#160; &#160; -0.680319212&#160; &#160;(3,-1)</p><p>Clearly, CP1 and CP2 correspond to H3 and O1, respecitvely. Thus CP4 is bond critical point between H3 and O1.</p></div></blockquote></div>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Tue, 06 Feb 2018 04:52:52 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=61#p61</guid>
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