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		<title><![CDATA[Multiwfn forum / Franc-Condon calculation error: low vibronic progression]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=1814</link>
		<description><![CDATA[The most recent posts in Franc-Condon calculation error: low vibronic progression.]]></description>
		<lastBuildDate>Wed, 08 Apr 2026 20:21:42 +0000</lastBuildDate>
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			<title><![CDATA[Re: Franc-Condon calculation error: low vibronic progression]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5644#p5644</link>
			<description><![CDATA[<p>This is an example of using redim=block, the first and second modes are ignored.</p><div class="codebox"><pre><code>%oldchk=S0_optfreq.chk
#P freq(FCHT,readfc,readFCHT) geom=check

S0-&gt;S1 vibronic absorption

  0  1

reddim=block
Spectrum=HWHM=250

S1_optfreq.chk

1 2
 
 </code></pre></div>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Wed, 08 Apr 2026 20:21:42 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=5644#p5644</guid>
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			<title><![CDATA[Franc-Condon calculation error: low vibronic progression]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5643#p5643</link>
			<description><![CDATA[<p>Dear Dr. Lu,</p><p>Recently I have been doing some Franc-Condon calculations in Gaussian, trying to resolve the vibronic spectra of different molecules. However, for some of them, using a PCM model, I have encountered an error that does not occur when doing the calculations in a vacuum:</p><div class="quotebox"><blockquote><div><p>&quot;ERROR: Low progression after class 2. Total convergence =&#160; 3.3%.<br />&#160; &#160; &#160; &#160; The vibronic spectrum will likely be unreliable. Stopping&quot;.</p></div></blockquote></div><p>I think the low-frequency modes are causing this issue, as their shift vector is very large; however, experimental resolution is not sufficient to extract them, so I was thinking about omitting them as suggested in <a href="https://server.ccl.net/chemistry/resources/messages/2018/11/04.001-dir/index.html" rel="nofollow"> this post </a>, however it is not stated explicitly what is the right input setting for <em>RedDim=Block</em> to work. I tried the <em>RedDim=(ClearLowFreq=100)</em> option; however, the calculation leaves only 60 modes out of 200 then.</p><p>I would like to inquire about the correct input scheme for the <em>RedDim=Block</em> options: how should it be written? Alternatively, could you suggest any other approaches for calculating the approximate Franck–Condon spectrum in this case with Gaussian software?</p><p>I&#039;m quite new to this and do not know how to push this calculation further. Thank you very much in advance for your help!</p>]]></description>
			<author><![CDATA[dummy@example.com (aerospace)]]></author>
			<pubDate>Wed, 08 Apr 2026 10:46:47 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=5643#p5643</guid>
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