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		<title><![CDATA[Multiwfn forum / Problem of non-equilibrium solvation in SF-TDA]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=1831</link>
		<description><![CDATA[The most recent posts in Problem of non-equilibrium solvation in SF-TDA.]]></description>
		<lastBuildDate>Thu, 28 May 2026 05:13:55 +0000</lastBuildDate>
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			<title><![CDATA[Re: Problem of non-equilibrium solvation in SF-TDA]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5694#p5694</link>
			<description><![CDATA[<p>ORCA has an official forum, you can ask developer there about this question.</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Thu, 28 May 2026 05:13:55 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=5694#p5694</guid>
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			<title><![CDATA[Re: Problem of non-equilibrium solvation in SF-TDA]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5693#p5693</link>
			<description><![CDATA[<p>Dear Prof. Lu,</p><p>Again, thank you for the swift reply.</p><p>Your answer concerns me though, because if I&#039;m correct, the general reliability of SF-TDA for solution-phase reactions becomes questionable.</p><p>Could you maybe recommend a route to communicate about this topic and find solutions? I do know that a lot of ORCA discussions are ongoing in Keinsci forum, but I&#039;m not confident that an English thread (or a poorly translated Chinese thread) will be taken seriously there...</p>]]></description>
			<author><![CDATA[dummy@example.com (wham09)]]></author>
			<pubDate>Thu, 28 May 2026 01:37:49 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=5693#p5693</guid>
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			<title><![CDATA[Re: Problem of non-equilibrium solvation in SF-TDA]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5692#p5692</link>
			<description><![CDATA[<p>I don&#039;t exactly know how ORCA deals with solvation effect for SF-TDA situation, but I think your opinion is likely correct, it indeed may be unphysical.</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Thu, 28 May 2026 00:38:54 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=5692#p5692</guid>
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		<item>
			<title><![CDATA[Problem of non-equilibrium solvation in SF-TDA]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5691#p5691</link>
			<description><![CDATA[<p>Dear Prof. Lu,</p><p>I have tested an organic molecule (neutral, singlet) in ORCA&#039;s spin-flip (SF-TDA) calculation.</p><p>Below is the general input command block that I used:<br />! BHANDHLYP def2-TZVP tightSCF CPCM(DMSO)<br />%cpcm&#160; &#160; &#160;xfeps&#160; &#160; &#160; &#160; &#160; 0.5&#160; &#160; &#160;end<br />%TDDFT<br />&#160; SF TRUE<br />&#160; NROOTS&#160; 10<br />END<br />* xyz 0 3<br />...</p><p>As a result, the spin-flip ground-state was the singlet (as expected), and the spin-flip first excited-state shows S^2 of roughly 1.1, which seems to indicate the singlet diradical species.</p><p>My question is the following: When I do SF-TDA, the initial reference state is triplet, not singlet. Then, does the &quot;slow&quot; portion of solvation (that is fixed for non-equilibrium solvation calculation of spin-flip states) correspond to the triplet? If this is true, wouldn&#039;t this be unphysical, because in reality the slow portion of solvation should be that of the singlet ground-state?</p>]]></description>
			<author><![CDATA[dummy@example.com (wham09)]]></author>
			<pubDate>Thu, 28 May 2026 00:12:59 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=5691#p5691</guid>
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