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		<title><![CDATA[Multiwfn forum / Plot PDOS for individual orbitals of a particular atom]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=202</link>
		<description><![CDATA[The most recent posts in Plot PDOS for individual orbitals of a particular atom.]]></description>
		<lastBuildDate>Tue, 09 Jul 2019 23:36:00 +0000</lastBuildDate>
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			<title><![CDATA[Plot PDOS for individual orbitals of a particular atom]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=613#p613</link>
			<description><![CDATA[<p>Below is a question asked by a Multiwfn user via E-mail</p><div class="quotebox"><blockquote><div><p>I am facing problem in plotting the partial DOS for my system using &quot;Mutiwfn&quot;. Although I am able to plot the contribution of individual atoms of my system. But I am not getting how to plot the individual orbitals of a particular atom, that is, if I want to see what is the contribution of d-orbital (say) of a particular atom in my system?</p></div></blockquote></div><p>I think the answer is also useful for other Multiwfn users, therefore I paste my reply here:</p><div class="quotebox"><blockquote><div><p>In the fragment definition interface, input below commands:<br />cond&#160; //Use conditions to add basis functions<br />2&#160; //Select atom 2<br />a&#160; //No constraint on the range of basis index<br />D&#160; //The basis function must be &quot;D&quot; type<br />Then save the fragment and plot PDOS, the curve will represent d orbital of atom 2.</p></div></blockquote></div>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Tue, 09 Jul 2019 23:36:00 +0000</pubDate>
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