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		<title><![CDATA[Multiwfn forum / The way of generating excited state wavefunction file for ORCA]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=1712</link>
		<description><![CDATA[The most recent posts in The way of generating excited state wavefunction file for ORCA.]]></description>
		<lastBuildDate>Tue, 02 Sep 2025 10:26:23 +0000</lastBuildDate>
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			<title><![CDATA[The way of generating excited state wavefunction file for ORCA]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5265#p5265</link>
			<description><![CDATA[<p>Today a Multiwfn user asked me how to generate wavefunction file of excited state calculated by ORCA, my reply is given below, which may also be useful for other people:</p><div class="quotebox"><blockquote><div><p>Run the following task, assume that input file is H2CO.inp and output file is H2CO.out</p><p>! PBE0 def2-SVP<br />%tddft<br />&#160; tprint 1E-8<br />end<br />*xyz 0 1<br /> C&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; 0.00000000&#160; &#160; 0.00000000&#160; &#160;-0.52887900<br /> H&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; 0.00000000&#160; &#160; 0.93777000&#160; &#160;-1.12367000<br /> O&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; 0.00000000&#160; &#160; 0.00000000&#160; &#160; 0.67757700<br /> H&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; 0.00000000&#160; &#160;-0.93777000&#160; &#160;-1.12367000<br />*</p><br /><p>Then run this command to obtain H2CO.molden.input:<br />orca_2mkl H2CO -molden</p><br /><p>Load H2CO.molden.input into Multiwfn, and input<br />18<br />13<br />H2CO.out<br />1&#160; //The excited state of interest</p><p>Now you have NO_0001.mwfn in current folder, which records natural orbitals of S1 state, and can be used as input file of Multiwfn for wavefunction analysis on the S1 state.</p><p>If you want to convert it to .wfx format, boot up Multiwfn and load NO_0001.mwfn, then input<br />100<br />2<br />4<br />S1.wfx</p><p>Now you have S1.wfx in current folder, which may be used in other code to perform wavefunction analysis for S1 state.</p></div></blockquote></div>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Tue, 02 Sep 2025 10:26:23 +0000</pubDate>
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