<?xml version="1.0" encoding="utf-8"?>
<rss version="2.0" xmlns:atom="http://www.w3.org/2005/Atom">
	<channel>
		<atom:link href="http://sobereva.com/wfnbbs/extern.php?action=feed&amp;tid=1647&amp;type=rss" rel="self" type="application/rss+xml" />
		<title><![CDATA[Multiwfn forum / Getting Duschinsky matrix from GAUSSIAN calculations]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=1647</link>
		<description><![CDATA[The most recent posts in Getting Duschinsky matrix from GAUSSIAN calculations.]]></description>
		<lastBuildDate>Wed, 16 Apr 2025 19:01:19 +0000</lastBuildDate>
		<generator>FluxBB</generator>
		<item>
			<title><![CDATA[Re: Getting Duschinsky matrix from GAUSSIAN calculations]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5043#p5043</link>
			<description><![CDATA[<div class="codebox"><pre><code>%Chk=DPB_gr.chk
# B3LYP/cc-pvtz Freq(ReadFC,FC,ReadFCHT) NoSymm SCRF(Solvent=Cyclohexane) Geom=Checkpoint Guess=Read

FC simulation of UV absorption spectrum for trans,trans-1,4-diphenyl-l,3-butadiene

0 1

SpecHwHm=400 SpecRes=20 InpDEner=0.133 Print=Matrix=JK

DPB_ex.chk</code></pre></div>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Wed, 16 Apr 2025 19:01:19 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=5043#p5043</guid>
		</item>
		<item>
			<title><![CDATA[Getting Duschinsky matrix from GAUSSIAN calculations]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5042#p5042</link>
			<description><![CDATA[<p>Dear Mr. Lu,</p><p>I have a trouble calculating Duschinsky matrix in GAUSSIAN. The official GAUSSIAN website states that it is possible to calculate it with </p><div class="codebox"><pre><code>Output=Matrix=JK</code></pre></div><p> keyword (<a href="https://gaussian.com/freq/" rel="nofollow">https://gaussian.com/freq/</a> Examples section), however, when I try to run a calculation with the same keywords as in their website, GAUSSIAN .log file states an error:</p><div class="codebox"><pre><code>ERROR: The following wrong keyword(s) have been found:
 OUTPUT=MATRIX=JK</code></pre></div><p>However, I have managed to get vibronic spectrum with a keyword list like this:</p><div class="codebox"><pre><code>%Chk=DPB_gr.chk
# B3LYP/cc-pvtz Freq(ReadFC,FC,ReadFCHT) NoSymm SCRF(Solvent=Cyclohexane) Geom=Checkpoint Guess=Read

FC simulation of UV absorption spectrum for trans,trans-1,4-diphenyl-l,3-butadiene

0 1

SpecHwHm=400 SpecRes=20 InpDEner=0.133

DPB_ex.chk</code></pre></div><p>What should I add to my keyword list to get the Duschinsky matrix? I have searched through many pages on the internet, however, I did not find more information regarding this issue. Would be very grateful to get any kind of help regarding this error and thank you in advance for sharing your knowledge.</p>]]></description>
			<author><![CDATA[dummy@example.com (aerospace)]]></author>
			<pubDate>Wed, 16 Apr 2025 09:10:05 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=5042#p5042</guid>
		</item>
	</channel>
</rss>
