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		<title><![CDATA[Multiwfn forum / IFCT / Electron excitation analysis / ORCA /json / problem]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=1839</link>
		<description><![CDATA[The most recent posts in IFCT / Electron excitation analysis / ORCA /json / problem.]]></description>
		<lastBuildDate>Sat, 20 Jun 2026 11:19:40 +0000</lastBuildDate>
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			<title><![CDATA[Re: IFCT / Electron excitation analysis / ORCA /json / problem]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5725#p5725</link>
			<description><![CDATA[<p>Multiwfn can load configurational coefficients from either ORCA output file or json file. As stated in the prompt, because current TDDFT calculation is based on an open-shell reference state (doublet ground state), Multiwfn cannot load coefficients from the json file despite you provided it (because current version of ORCA has a bug in outputting json file) but automatically load coefficients from ORCA output file. In this case, the analysis result may be inaccurate with &quot;TDA false&quot;</p><p>It is expected that next release of ORCA revision will solve this bug, at that time, I will update Multiwfn, then this difficulty will be perfectly solved.</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Sat, 20 Jun 2026 11:19:40 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=5725#p5725</guid>
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			<title><![CDATA[Re: IFCT / Electron excitation analysis / ORCA /json / problem]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5724#p5724</link>
			<description><![CDATA[<p>Thank you for help.</p><p>Now, I have managed to have GBW, OUT and JSON file in MultiWFN folder.<br />After starting MultiWFN, a pressed 18, 16, defined fragments, pressed enter to load OUT file. There was this report:</p><p>Found tddft3.out<br /> Note: This file is recognized as an ORCA output file<br /> There are&#160; 200 excited states, loading basic information...</p><p> Loading configuration coefficients...<br /> tddft3.json was found in current folder, Multiwfn will load configuration coefficients from this file instead of from ORCA output file<br /> Unfortunately, the present reference state is closed-shell, json file cannot be<br />&#160; loaded<br /> Still load from output file!</p><p> Warning: For TD task, ORCA does not print configuration coefficients to output file but only print corresponding contributions of each orbital pair, in this case Multiwfn determines configuration coefficients simply as square root of contribution values. However, this treatment is evidently inappropriate and the result is nonsense when de-excitation is significant (In this situation you have to use TDA-DFT instead)<br /> If you really want to proceed, press ENTER button to continue<br />&#160; &#160;IMPORTANT HINT: The perfect way of solving this issue is loading TD configuration coefficients from json file, see ORCA part of Section 3.21.A of Multiwfn manual for details</p><br /><p>So there is something wrong: &quot; Unfortunately, the present reference state is closed-shell, json file cannot be loaded&quot;</p><p>I am studying organic radical with multiplicity 2.</p><p>My ORCA input was as follows:<br />!CAM-B3LYP D4 def2-TZVP def2/J RIJCOSX TightSCF defgrid3<br />!CPCM(acetonitrile)<br />!KeepDens<br />!KeepTransDensity<br />%tddft <br />nroots 200<br />tprint 1E-8<br />DoNTO true <br />TDA false<br />CPCMEQ true<br />Restart &quot;tddft.gbw&quot;<br />end</p><p>* xyzfile 0 2 geom.xyz</p><br /><p>Please help, how to proceed.</p>]]></description>
			<author><![CDATA[dummy@example.com (radovanh)]]></author>
			<pubDate>Fri, 19 Jun 2026 04:40:17 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=5724#p5724</guid>
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		<item>
			<title><![CDATA[Re: IFCT / Electron excitation analysis / ORCA /json / problem]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5714#p5714</link>
			<description><![CDATA[<p>When you directly pressing ENTER button, Multiwfn will try to find tddft2.out and tddft2.log from current folder, because they are not in current folder, Multiwfn cannot find it. See following information from the second page of Multiwfn manual on what is current folder:</p><div class="quotebox"><blockquote><div><p>8. The so-called “current folder” in this manual and in prompts of Multiwfn refers to the path where you are invoking Multiwfn. If you boot up Multiwfn by clicking the icon of executable file in Windows platform, the “current folder” is the folder containing Multiwfn executable file. In the case of command-line mode, if you are in “D:\study\” directory when invoking Multiwfn, then “D:\study\” is “current directory”.</p></div></blockquote></div><p>Please put the file into current folder and retry. Alternatively, directly inputting correct full path of your ORCA output file, then Multiwfn must be able to find it.</p><p>In addition, your use of tddft2.json is incorrect. After successfully loading tddft2.out, if Multiwfn finds there is tddft2.json in current folder, Multiwfn will automatically use it.</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Fri, 12 Jun 2026 23:11:11 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=5714#p5714</guid>
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		<item>
			<title><![CDATA[Re: IFCT / Electron excitation analysis / ORCA /json / problem]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5712#p5712</link>
			<description><![CDATA[<p>ORCA JSON file does not contain &quot;Excited State&quot; label</p><p>but info which look like this:</p><p> &quot;TD-DFT&quot;: [<br />&#160; &#160; &#160; {<br />&#160; &#160; &#160; &#160; &quot;Energy&quot;: 0.11071829082607708,<br />&#160; &#160; &#160; &#160; &quot;IRoot&quot;: 1,<br />&#160; &#160; &#160; &#160; &quot;OrbWin&quot;: [<br />&#160; &#160; &#160; &#160; &#160; 72,<br />&#160; &#160; &#160; &#160; &#160; 222,<br />&#160; &#160; &#160; &#160; &#160; 223,<br />&#160; &#160; &#160; &#160; &#160; 1731<br />&#160; &#160; &#160; &#160; ],<br />&#160; &#160; &#160; &#160; &quot;X+Y&quot;: [<br />&#160; &#160; &#160; &#160; &#160; -9.53692094056872e-06,<br />&#160; &#160; &#160; &#160; &#160; 7.542614463640424e-07,<br />&#160; ...</p>]]></description>
			<author><![CDATA[dummy@example.com (radovanh)]]></author>
			<pubDate>Thu, 11 Jun 2026 18:08:34 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=5712#p5712</guid>
		</item>
		<item>
			<title><![CDATA[IFCT / Electron excitation analysis / ORCA /json / problem]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5711#p5711</link>
			<description><![CDATA[<p>Hello</p><p>I used ORCA 6.1.0 or 6.1.1 to calculate TD-DFT spectrum with &quot;TDA false&quot;.</p><p>Then, I followed instructions to create JSON file (section 3.21 Electron excitation analysis (18))</p><p>However, when I run Mutliwfn (Multiwfn_2026.4.10), I have problem:</p><p>I used: <br />Multiwfn.exe tddft2.gbw<br />18<br />16<br />defined 3 fragments</p><p>Then:<br />Input path of Gaussian/ORCA/CP2K output file or plain text file, electron excitation information will be loaded from this file, see Section 3.21.A of manual for detail<br /> e.g. C:\lovelive\sunshine\yosoro.out<br /> Hint: If pressing ENTER button directly, the file with same name as input file but with .out or .log suffix will be loaded</p><p> Error: Unable to find either tddft2.out or tddft2.log</p><br /><p>So I directly set tddft2.json</p><br /><p> Error: Unable to find either tddft2.out or tddft2.log<br />tddft2.json<br /> Note: This file is treated as a plain text file<br /> Error: Unable to locate &quot;Excited State&quot; label<br /> Press ENTER button to return</p><br /><p>Is there any workaround?</p><p>Thank for help in advance</p>]]></description>
			<author><![CDATA[dummy@example.com (radovanh)]]></author>
			<pubDate>Thu, 11 Jun 2026 17:08:43 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=5711#p5711</guid>
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