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		<title><![CDATA[Multiwfn forum / Analysis of Non Nuclear Attractor (NNA)]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=252</link>
		<description><![CDATA[The most recent posts in Analysis of Non Nuclear Attractor (NNA).]]></description>
		<lastBuildDate>Mon, 02 Dec 2019 22:12:58 +0000</lastBuildDate>
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			<title><![CDATA[Analysis of Non Nuclear Attractor (NNA)]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=771#p771</link>
			<description><![CDATA[<p>Today I received four questions asked by a Multiwfn user:</p><p>1. Check for the existence of Non Nuclear Attractor (NNA) in a molecule<br />2. Calculate how many electrons (or electron density expressed in e) are in this NNA basin and how many are completely localized in this region).<br />3. Calculate the Laplacian of the electron density on points corresponding to this NNA<br />4. Calculate how many electrons correspond to an ELF basin.</p><p>Since my reply may be also useful for other Multiwfn users, I paste my reply here:</p><div class="quotebox"><blockquote><div><p>1 This can be confirmed by performing AIM basin analysis via main function 17, please check the &quot;Special case: Basin analysis when pseudoatoms are presented&quot; part in Section 4.17.1 of the latest version of Multiwfn manual, there are example and relevant discussions.</p><p>In addition, you can also perform AIM topology analysis using main function 2. For example, the analysis result for &quot;examples\Li6.fch&quot; is shown below. The CP7, CP8 and CP10 do not correspond to any nucleus and thus they can be regarded as NNA.</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; -5.659739181&#160; &#160; -3.267656873&#160; &#160;(3,-3)&#160; Nuc:&#160; &#160; 4(Li)<br />&#160; &#160; &#160;2&#160; &#160; -0.000000000&#160; &#160; -2.845928989&#160; &#160; &#160;1.643747599&#160; &#160;(3,-3)&#160; Nuc:&#160; &#160; 3(Li)<br />&#160; &#160; &#160;3&#160; &#160; &#160;0.000000000&#160; &#160; -0.000000000&#160; &#160; &#160;6.534368883&#160; &#160;(3,-3)&#160; Nuc:&#160; &#160; 6(Li)<br />&#160; &#160; &#160;4&#160; &#160; -0.000000000&#160; &#160; &#160;0.000000000&#160; &#160; -3.286550347&#160; &#160;(3,-3)&#160; Nuc:&#160; &#160; 1(Li)<br />&#160; &#160; &#160;5&#160; &#160; &#160;0.000000000&#160; &#160; &#160;2.845928989&#160; &#160; &#160;1.643747599&#160; &#160;(3,-3)&#160; Nuc:&#160; &#160; 2(Li)<br />&#160; &#160; &#160;6&#160; &#160; &#160;0.000000000&#160; &#160; &#160;5.659739181&#160; &#160; -3.267656873&#160; &#160;(3,-3)&#160; Nuc:&#160; &#160; 5(Li)<br />&#160; &#160; &#160;7&#160; &#160; -0.000000000&#160; &#160; -3.445160677&#160; &#160; -1.989385399&#160; &#160;(3,-3)&#160; Nuc:&#160; &#160;Unknown<br />&#160; &#160; &#160;8&#160; &#160; &#160;0.000000000&#160; &#160; -0.000000000&#160; &#160; &#160;3.977764187&#160; &#160;(3,-3)&#160; Nuc:&#160; &#160;Unknown<br />&#160; &#160; &#160;9&#160; &#160; -0.000000000&#160; &#160; -0.000000000&#160; &#160; -0.000863492&#160; &#160;(3,+1)<br />&#160; &#160; 10&#160; &#160; &#160;0.000000000&#160; &#160; &#160;3.445160677&#160; &#160; -1.989385399&#160; &#160;(3,-3)&#160; Nuc:&#160; &#160;Unknown</p><p>2 In the basin analysis module, the NNA basins are treated exactly the same as usual basins. Therefore, you can get the number of electrons in the NNA basin by choosing &quot;2 Integrate real space functions in the basins&quot;, and get localization index by choosing &quot;4 Calculate localization index and delocalization index for the basins&quot;.</p><p>3 In main function 2, perform AIM topology analysis to locate CPs first, then use option 0 to check the CP index corresponding to the NNA, and then select option 7 to check properties of this CP.</p><p>4 Please check the ELF basin analysis example in Section 4.17.2 of Multiwfn manual.</p></div></blockquote></div>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Mon, 02 Dec 2019 22:12:58 +0000</pubDate>
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