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		<title><![CDATA[Multiwfn forum / Electron excitation analysis of radicals]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=1758</link>
		<description><![CDATA[The most recent posts in Electron excitation analysis of radicals.]]></description>
		<lastBuildDate>Fri, 07 Nov 2025 02:48:22 +0000</lastBuildDate>
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			<title><![CDATA[Re: Electron excitation analysis of radicals]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5460#p5460</link>
			<description><![CDATA[<p>I didn&#039; find similar problems. If you can send me your full input and output files (including fch), I will test.</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Fri, 07 Nov 2025 02:48:22 +0000</pubDate>
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			<title><![CDATA[Electron excitation analysis of radicals]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5458#p5458</link>
			<description><![CDATA[<p>Dear Prof. Lu,</p><p>I am trying to study excitation of a doublet radical. There are some problems in using Multiwfn to analyze this problem, such as:<br /> 1) In the summary of excited states, all the [Multi.]&#039;s are shown as &quot;?&quot; like below:<br />&#160; &#160; State:&#160; &#160; 1&#160; &#160; Exc. Energy:&#160; &#160;2.852 eV&#160; &#160;Multi.: ?&#160; &#160; MO pairs:&#160; &#160;42461<br /> 2) Atom contribution to hole and electron results looks like this:<br />&#160; &#160; 1(C )&#160; Hole: 10.10 %&#160; Electron:&#160; &#160;NaN %&#160; Overlap:&#160; 0.00 %&#160; Diff.:&#160; &#160; NaN %<br /> 3) IFCT (Hirshfeld) results are strange. For example, the results for S2 state seem fine, but the results for S1 state are full with &quot;NaN&quot;s.</p><p>The input lines I used for TDDFT are as below:<br />%chk=[checkpoint from ground-state opt calculation using PBE0-D3(BJ)/ma-SVP]<br />#p scf=(maxcycle=300) scrf=(solvent=dimethylsulfoxide) uwB97XD/gen TD(nstates=5) iop(9/40=4) guess=read nosymm</p><p>[Title]</p><p>0 2<br />[optimized geometry]</p><p>[ma-TZVP basis functions]</p><p>I&#039;d be grateful if you could tell what the problem is.</p>]]></description>
			<author><![CDATA[dummy@example.com (wham09)]]></author>
			<pubDate>Thu, 06 Nov 2025 09:24:51 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=5458#p5458</guid>
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