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		<title><![CDATA[Multiwfn forum / Permanent excited state magnetic dipole moment]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=1582</link>
		<description><![CDATA[The most recent posts in Permanent excited state magnetic dipole moment.]]></description>
		<lastBuildDate>Fri, 10 Jan 2025 09:36:19 +0000</lastBuildDate>
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			<title><![CDATA[Re: Permanent excited state magnetic dipole moment]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=4812#p4812</link>
			<description><![CDATA[<p>Thank you very much, now the function works as intended.</p>]]></description>
			<author><![CDATA[dummy@example.com (Repetto)]]></author>
			<pubDate>Fri, 10 Jan 2025 09:36:19 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=4812#p4812</guid>
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			<title><![CDATA[Re: Permanent excited state magnetic dipole moment]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=4803#p4803</link>
			<description><![CDATA[<p>Note that there is an update of Multiwfn 3.8(dev) several months ago:</p><div class="quotebox"><blockquote><div><p>[2024-Oct-17] (IMPORTANT) Transition magnetic dipole moment between excited states produced by subfunction 5 of main function 18 was not correct.</p></div></blockquote></div><p>It seems that you are using older version. Please update to the latest version.</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Thu, 09 Jan 2025 15:32:32 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=4803#p4803</guid>
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			<title><![CDATA[Permanent excited state magnetic dipole moment]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=4802#p4802</link>
			<description><![CDATA[<p>Dear all,</p><p>I am extracting the magnetic dipole matrix from a TDA calculation in gaussian with the following input:</p><p>#p m062x 6-31g(d) polar tda(singlets,nstates=100) iop(9/40=4)</p><p>From my understanding, the magnetic dipole operator should only have imaginary matrix elements, and be zero on the diagonal (no permanent magnetic dipole moment). However, when computing magnetic dipole moment i get:</p><br /><p>&#160; &#160; &#160;1&#160; &#160; &#160;1&#160; &#160; -0.0178678&#160; &#160; -0.0008277&#160; &#160; -0.0123618&#160; &#160; &#160;0.00000<br />&#160; &#160; &#160;1&#160; &#160; &#160;2&#160; &#160; &#160;0.0159096&#160; &#160; -0.0653547&#160; &#160; &#160;0.2437377&#160; &#160; &#160;0.09960<br />&#160; &#160; &#160;1&#160; &#160; &#160;3&#160; &#160; &#160;0.0042665&#160; &#160; -0.0263912&#160; &#160; &#160;0.0922348&#160; &#160; &#160;0.13030<br />&#160; &#160; &#160;1&#160; &#160; &#160;4&#160; &#160; &#160;0.0121403&#160; &#160; -0.6017877&#160; &#160; &#160;0.3067121&#160; &#160; &#160;0.35710<br />&#160; &#160; &#160;1&#160; &#160; &#160;5&#160; &#160; &#160;0.0067220&#160; &#160; &#160;0.0876246&#160; &#160; &#160;0.3516696&#160; &#160; &#160;0.58400<br />&#160; &#160; &#160;1&#160; &#160; &#160;6&#160; &#160; &#160;0.0375904&#160; &#160; &#160;0.2205029&#160; &#160; &#160;0.9998362&#160; &#160; &#160;0.60480<br />&#160; &#160; &#160;1&#160; &#160; &#160;7&#160; &#160; &#160;0.0664825&#160; &#160; &#160;0.0393658&#160; &#160; &#160;0.5303288&#160; &#160; &#160;0.65770<br />&#160; &#160; &#160;1&#160; &#160; &#160;8&#160; &#160; &#160;0.0012688&#160; &#160; -0.0085940&#160; &#160; -0.0477742&#160; &#160; &#160;0.79680<br />&#160; &#160; &#160;1&#160; &#160; &#160;9&#160; &#160; &#160;0.0117145&#160; &#160; &#160;0.0026224&#160; &#160; -0.0179563&#160; &#160; &#160;0.96380<br />&#160; &#160; &#160;1&#160; &#160; 10&#160; &#160; -0.0039976&#160; &#160; -0.0351579&#160; &#160; -0.0028973&#160; &#160; &#160;1.10860<br />&#160; &#160; &#160;2&#160; &#160; &#160;2&#160; &#160; &#160;0.0163656&#160; &#160; &#160;0.0183064&#160; &#160; &#160;0.0388551&#160; &#160; &#160;0.00000<br />&#160; &#160; &#160;2&#160; &#160; &#160;3&#160; &#160; -0.0039141&#160; &#160; -0.0281597&#160; &#160; &#160;0.0264203&#160; &#160; &#160;0.03070<br />&#160; &#160; &#160;2&#160; &#160; &#160;4&#160; &#160; &#160;0.0244972&#160; &#160; -0.0979266&#160; &#160; &#160;0.0409341&#160; &#160; &#160;0.25750<br />&#160; &#160; &#160;2&#160; &#160; &#160;5&#160; &#160; -0.0279359&#160; &#160; -0.0708782&#160; &#160; &#160;0.0768290&#160; &#160; &#160;0.48440<br />&#160; &#160; &#160;2&#160; &#160; &#160;6&#160; &#160; &#160;0.0125832&#160; &#160; -0.1249205&#160; &#160; &#160;0.2504905&#160; &#160; &#160;0.50520<br />&#160; &#160; &#160;2&#160; &#160; &#160;7&#160; &#160; &#160;0.0048230&#160; &#160; &#160;0.4716204&#160; &#160; -0.2480915&#160; &#160; &#160;0.55810<br />&#160; &#160; &#160;2&#160; &#160; &#160;8&#160; &#160; &#160;0.0054694&#160; &#160; &#160;0.0304700&#160; &#160; &#160;0.0831835&#160; &#160; &#160;0.69720<br />&#160; &#160; &#160;2&#160; &#160; &#160;9&#160; &#160; &#160;0.0304691&#160; &#160; &#160;0.0510543&#160; &#160; &#160;0.1659746&#160; &#160; &#160;0.86420<br />&#160; &#160; &#160;2&#160; &#160; 10&#160; &#160; -0.0193904&#160; &#160; -0.0047211&#160; &#160; &#160;0.0346846&#160; &#160; &#160;1.00900<br />...</p><p>where the diagonal matrix elements are comparable to the non-diagonal matrix elements. <br />What is the problem here? </p><p>Thank you</p>]]></description>
			<author><![CDATA[dummy@example.com (Repetto)]]></author>
			<pubDate>Thu, 09 Jan 2025 10:36:00 +0000</pubDate>
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