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		<title><![CDATA[Multiwfn forum / error (?) in electric/magnetic moments calculations from orca]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=918</link>
		<description><![CDATA[The most recent posts in error (?) in electric/magnetic moments calculations from orca.]]></description>
		<lastBuildDate>Wed, 20 Dec 2023 09:43:21 +0000</lastBuildDate>
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			<title><![CDATA[Re: error (?) in electric/magnetic moments calculations from orca]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=3517#p3517</link>
			<description><![CDATA[<p>BTW, an option to visualize the electric/magnetic moments as arrows in the GUI would be much appreciated... <img src="http://sobereva.com/wfnbbs/img/smilies/smile.png" width="15" height="15" alt="smile" /></p>]]></description>
			<author><![CDATA[dummy@example.com (ripes)]]></author>
			<pubDate>Wed, 20 Dec 2023 09:43:21 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=3517#p3517</guid>
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			<title><![CDATA[Re: error (?) in electric/magnetic moments calculations from orca]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=3516#p3516</link>
			<description><![CDATA[<p>Thanks, it was indeed the missing tprint making such a large difference. The calculations were tda, in fact.</p>]]></description>
			<author><![CDATA[dummy@example.com (ripes)]]></author>
			<pubDate>Wed, 20 Dec 2023 09:42:20 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=3516#p3516</guid>
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			<title><![CDATA[Re: error (?) in electric/magnetic moments calculations from orca]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=3513#p3513</link>
			<description><![CDATA[<p>Dear Rino Pescitelli,</p><p>Please do not forget to add &quot;tprint 1E-8&quot;, and enable TDA (TDDFT of ORCA is not fully supported by Multiwfn, since ORCA doesn&#039;t print de-excitation coefficients).</p><p>Best,</p><p>Tian</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Wed, 20 Dec 2023 05:09:05 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=3513#p3513</guid>
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			<title><![CDATA[error (?) in electric/magnetic moments calculations from orca]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=3509#p3509</link>
			<description><![CDATA[<p>Dear Tian, dear all,</p><p>I just realized that there is a discrepancy between electric/magnetic moments evaluated via 18/5 option and those found in orca output.<br />For example, Orca:<br />-----------------------------------------------------------------------------<br />&#160; &#160; &#160; &#160; &#160;ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS<br />-----------------------------------------------------------------------------<br />State&#160; &#160;Energy&#160; &#160; Wavelength&#160; fosc&#160; &#160; &#160; &#160; &#160;T2&#160; &#160; &#160; &#160; TX&#160; &#160; &#160; &#160; TY&#160; &#160; &#160; &#160; TZ&#160; <br />&#160; &#160; &#160; &#160; (cm-1)&#160; &#160; &#160; (nm)&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; (au**2)&#160; &#160; (au)&#160; &#160; &#160; (au)&#160; &#160; &#160; (au) <br />-----------------------------------------------------------------------------<br />&#160; &#160;1&#160; &#160;27032.2&#160; &#160; 369.9&#160; &#160;0.001203279&#160; &#160;0.01465&#160; &#160;0.10994&#160; -0.00250&#160; &#160;0.05061<br />&#160; &#160;2&#160; &#160;29419.1&#160; &#160; 339.9&#160; &#160;0.047828256&#160; &#160;0.53522&#160; -0.18026&#160; &#160;0.27401&#160; -0.65394<br />-----------------------------------------------------------------------------<br />&#160; &#160; &#160; &#160; &#160;ABSORPTION SPECTRUM VIA TRANSITION VELOCITY DIPOLE MOMENTS<br />-----------------------------------------------------------------------------<br />State&#160; &#160;Energy&#160; &#160; Wavelength&#160; &#160;fosc&#160; &#160; &#160; &#160; P2&#160; &#160; &#160; &#160; &#160;PX&#160; &#160; &#160; &#160; PY&#160; &#160; &#160; &#160; PZ&#160; <br />&#160; &#160; &#160; &#160; (cm-1)&#160; &#160; &#160; (nm)&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; (au**2)&#160; &#160; &#160;(au)&#160; &#160; &#160; (au)&#160; &#160; &#160; (au) <br />-----------------------------------------------------------------------------<br />&#160; &#160;1&#160; &#160;27032.2&#160; &#160; 369.9&#160; &#160;0.001194377&#160; &#160;0.00022&#160; &#160;0.00923&#160; &#160;0.01049&#160; -0.00505<br />&#160; &#160;2&#160; &#160;29419.1&#160; &#160; 339.9&#160; &#160;0.019029106&#160; &#160;0.00383&#160; -0.01938&#160; -0.04164&#160; &#160;0.04143</p><p>Multiwfn:<br /> Transition electric dipole moment between ground state (0) and excited states (a.u.)<br />&#160; &#160; &#160;i&#160; &#160; &#160; j&#160; &#160; &#160; &#160; &#160; X&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;Y&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; Z&#160; &#160; &#160; &#160; &#160; Diff.(eV)&#160; &#160; &#160;Oscil.str<br />&#160; &#160; &#160;0&#160; &#160; &#160;1&#160; &#160; -0.0542044&#160; &#160; &#160;0.0178488&#160; &#160; -0.0468526&#160; &#160; &#160;3.35200&#160; &#160; &#160;0.00045<br />&#160; &#160; &#160;0&#160; &#160; &#160;2&#160; &#160; &#160;0.2953035&#160; &#160; -0.0586027&#160; &#160; &#160;1.1293486&#160; &#160; &#160;3.64800&#160; &#160; &#160;0.12209</p><p>Same happens with magnetic moments. The first input file was generated from .gbw by orca_2mkl ... -molden, the second was the correpsonding .out. I don&#039;t know if this is a bug or I am missing something.</p><p>Thanks<br />Rino Pescitelli</p>]]></description>
			<author><![CDATA[dummy@example.com (ripes)]]></author>
			<pubDate>Tue, 19 Dec 2023 14:03:20 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=3509#p3509</guid>
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