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		<title><![CDATA[Multiwfn forum / TDDFT calculation for UV-Vis simulation]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=1733</link>
		<description><![CDATA[The most recent posts in TDDFT calculation for UV-Vis simulation.]]></description>
		<lastBuildDate>Wed, 01 Oct 2025 19:17:48 +0000</lastBuildDate>
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			<title><![CDATA[Re: TDDFT calculation for UV-Vis simulation]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5348#p5348</link>
			<description><![CDATA[<p>Problem solved. Thank you!</p>]]></description>
			<author><![CDATA[dummy@example.com (wham09)]]></author>
			<pubDate>Wed, 01 Oct 2025 19:17:48 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=5348#p5348</guid>
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			<title><![CDATA[Re: TDDFT calculation for UV-Vis simulation]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5345#p5345</link>
			<description><![CDATA[<p>You didn&#039;t specify pseudopotential</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Wed, 01 Oct 2025 00:37:37 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=5345#p5345</guid>
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		<item>
			<title><![CDATA[TDDFT calculation for UV-Vis simulation]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5344#p5344</link>
			<description><![CDATA[<p>Dear all,</p><p>I am trying to do TDDFT calculations to predict UV-Vis spectra of my compounds. I succeeded for an organic compound, but for an organometallic complex (palladium), the calculation ended with an error.</p><p>My input is as below:</p><p>%nprocshared=2<br />%mem=16GB<br />%chk=xxx.chk<br />#p&#160; &#160;scf=(maxcycle=300)&#160; &#160;pop=(nbo,full)&#160; &#160;scrf=(smd, solvent=dichloroethane)<br />M06/gen&#160; &#160;TD(NStates=30)&#160; &#160;guess=read&#160; &#160;nosym&#160; &#160;int=ultrafine</p><p>filename</p><p>charge/spin<br />coordinates</p><p>P C H F B 0<br />6-311+G**<br />****<br />Pd 0<br />SDD<br />****</p><p>The error message is as below:<br /> Excessive mixing of frozen core and valence orbitals.<br /> Error termination via Lnk1e in xxx/g09/g09/l801.exe</p><p>I normally put pseudo=read into my inputs, but here I didn&#039;t do it because I read somewhere that this is not compatible with TDDFT. The only difference from the input for the purely organic compound is that I used a mixed basis set. I tried M06/6-311+G**/SDD with no separate basis set block, but that also ended with another error.</p>]]></description>
			<author><![CDATA[dummy@example.com (wham09)]]></author>
			<pubDate>Tue, 30 Sep 2025 17:50:31 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=5344#p5344</guid>
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