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		<title><![CDATA[Multiwfn forum / SCI is implemented in multiwfn yet?]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=56</link>
		<description><![CDATA[The most recent posts in SCI is implemented in multiwfn yet?.]]></description>
		<lastBuildDate>Mon, 11 Jun 2018 22:15:24 +0000</lastBuildDate>
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			<title><![CDATA[SCI is implemented in multiwfn yet?]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=177#p177</link>
			<description><![CDATA[<p>Below is a question asked by a Multiwfn user with title &quot;SCI is implemented in multiwfn yet?&quot;</p><div class="quotebox"><blockquote><div><p>In this manuscript Identifying Strong Covalent Interactions with Pauli Energy you are presenting 3D images of ELF values.<br />Is it possible to generate those wonderful images using multiwfn and gaussview...can you indicate me a path to follow?<br />In multiwfn, I understand that a cutting plane is used to generate 2D images. How can you know when metal-metal bond is present?<br />Please provide me with your references to know more about ELF and bonding.</p></div></blockquote></div><p>Below is my reply</p><div class="quotebox"><blockquote><div><p>You should first generate cube file of ELF file using main function 5 of Multiwfn. Then load the cube file into gview, then select &quot;results&quot;-&quot;Surface/contours&quot;, then input a proper ELF isovalue in &quot;Density&quot; box, then select &quot;Surface Actions&quot;-&quot;New Surface&quot;. Finally, click right mouse button on the graph, select &quot;View&quot;-&quot;Display Format&quot;-&quot;Surface&quot;, choose &quot;Transparent&quot; in &quot;Format&quot; box. Now you should see a transparent isosurface enclosing your system.</p><p>Note that in the post-process menu of main function 5, you can also select option -1 to directly visualize the isosurface in Multiwfn.</p><p>There are many different ways supported by Multiwfn to study metal-metal bonds. For example, isosurface map of ELF/LOL/SCI, Mayer bond order, deformation density map, localized molecular orbitals and so on. Some discussions about Re-Re bond can be found in &quot;Revealing Molecular Electronic Structure via Analysis of Valence Electron Density&quot; (<a href="http://www.whxb.pku.edu.cn/EN/10.3866/PKU.WHXB201709252" rel="nofollow">http://www.whxb.pku.edu.cn/EN/10.3866/PKU.WHXB201709252</a>)</p><p>SCI can also be studied in Multiwfn. Firstly, change &quot;iuserfunc&quot; in settings.ini to 37 (if you don&#039;t know why do this, see Section 2.7 of the manual), then in the real function selection interface, the &quot;100 User-defined function&quot; will correspond to SCI.</p></div></blockquote></div>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Mon, 11 Jun 2018 22:15:24 +0000</pubDate>
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