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		<title><![CDATA[Multiwfn forum / NTOs for SF-TDA in ORCA]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=1861</link>
		<description><![CDATA[The most recent posts in NTOs for SF-TDA in ORCA.]]></description>
		<lastBuildDate>Thu, 06 Aug 2026 11:19:12 +0000</lastBuildDate>
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			<title><![CDATA[Re: NTOs for SF-TDA in ORCA]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5791#p5791</link>
			<description><![CDATA[<p>Hello,</p><p>Unfortunately NTO is not supported for spin-flip case.</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Thu, 06 Aug 2026 11:19:12 +0000</pubDate>
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			<title><![CDATA[NTOs for SF-TDA in ORCA]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5790#p5790</link>
			<description><![CDATA[<p>Hello,</p><p>I want to use Multiwfn to generate NTOs for SF-TDA states in ORCA.&#160; The problem I&#039;m having is that the singular values are all 0.&#160; I figure this has something to do with it being SF-TDA as opposed to regular TDA; I&#039;ve successfully used Multiwfn for the latter many times.&#160; I&#039;m following the same steps I use for regular TDA, should I be doing something different?</p><p>Here&#039;s an example output:</p><p> Summary of excited states:<br /> State:&#160; &#160; 1&#160; &#160; Exc. Energy:&#160; -0.058 eV&#160; &#160;Multi.: ?&#160; &#160; MO pairs:&#160; &#160;22280<br /> State:&#160; &#160; 2&#160; &#160; Exc. Energy:&#160; &#160;0.019 eV&#160; &#160;Multi.: ?&#160; &#160; MO pairs:&#160; &#160;20053<br /> State:&#160; &#160; 3&#160; &#160; Exc. Energy:&#160; &#160;0.578 eV&#160; &#160;Multi.: ?&#160; &#160; MO pairs:&#160; &#160;22215<br /> State:&#160; &#160; 4&#160; &#160; Exc. Energy:&#160; &#160;1.765 eV&#160; &#160;Multi.: ?&#160; &#160; MO pairs:&#160; &#160;18903<br /> State:&#160; &#160; 5&#160; &#160; Exc. Energy:&#160; &#160;1.830 eV&#160; &#160;Multi.: ?&#160; &#160; MO pairs:&#160; &#160;18054<br /> State:&#160; &#160; 6&#160; &#160; Exc. Energy:&#160; &#160;1.926 eV&#160; &#160;Multi.: ?&#160; &#160; MO pairs:&#160; &#160;16279<br /> State:&#160; &#160; 7&#160; &#160; Exc. Energy:&#160; &#160;1.997 eV&#160; &#160;Multi.: ?&#160; &#160; MO pairs:&#160; &#160;18846<br /> State:&#160; &#160; 8&#160; &#160; Exc. Energy:&#160; &#160;2.207 eV&#160; &#160;Multi.: ?&#160; &#160; MO pairs:&#160; &#160; 9096</p><p> Perform the analysis for which excited state? e.g. 2<br />1<br /> Loading configuration coefficients of excited state&#160; &#160;1...<br /> Sum of square of excitation coefficients:&#160; 0.999937<br /> Negative of the sum of square of de-excitation coefficients:&#160; 0.000000<br /> Sum of above two values:&#160; 0.999937<br /> Deviation to expected normalization value (1.0) is&#160; 0.000063<br /> Involved highest unoccupied alpha orbital:&#160; &#160;141 (alpha HOMO+&#160; &#160; &#160;0)<br /> Involved highest unoccupied beta orbital:&#160; &#160; 815 (beta HOMO+&#160; &#160; 676)</p><p> The highest 10 eigenvalues of alpha NTO pairs:<br />&#160; &#160; 0.000000&#160; &#160; 0.000000&#160; &#160; 0.000000&#160; &#160; 0.000000&#160; &#160; 0.000000<br />&#160; &#160; 0.000000&#160; &#160; 0.000000&#160; &#160; 0.000000&#160; &#160; 0.000000&#160; &#160; 0.000000<br /> Sum of all alpha eigenvalues:&#160; 0.000000</p><p> The highest 10 eigenvalues of beta NTO pairs:<br />&#160; &#160; 0.000000&#160; &#160; 0.000000&#160; &#160; 0.000000&#160; &#160; 0.000000&#160; &#160; 0.000000<br />&#160; &#160; 0.000000&#160; &#160; 0.000000&#160; &#160; 0.000000&#160; &#160; 0.000000&#160; &#160; 0.000000<br /> Sum of all beta eigenvalues:&#160; 0.000000</p><p> Sum of all alpha and beta NTO eigenvalues:&#160; 0.000000</p><p>thanks!</p>]]></description>
			<author><![CDATA[dummy@example.com (ucb-mgcf)]]></author>
			<pubDate>Wed, 05 Aug 2026 19:00:34 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=5790#p5790</guid>
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