<?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=804&amp;type=rss" rel="self" type="application/rss+xml" />
		<title><![CDATA[Multiwfn forum / IRC calculation in gaussian 16 ends abnormally!]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=804</link>
		<description><![CDATA[The most recent posts in IRC calculation in gaussian 16 ends abnormally!.]]></description>
		<lastBuildDate>Sat, 01 Apr 2023 20:58:31 +0000</lastBuildDate>
		<generator>FluxBB</generator>
		<item>
			<title><![CDATA[Re: IRC calculation in gaussian 16 ends abnormally!]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=3066#p3066</link>
			<description><![CDATA[<p>There is no adequate information to figure out the reason. It is best to provide downloading link of the output file.</p><p>By the way, using recorrect=never is highly deprecated. Using LQA instead is recommended.</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Sat, 01 Apr 2023 20:58:31 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=3066#p3066</guid>
		</item>
		<item>
			<title><![CDATA[IRC calculation in gaussian 16 ends abnormally!]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=3065#p3065</link>
			<description><![CDATA[<p>Hello,</p><p>I&#039;m trying to perform an IRC calculation in Gaussian 16. IRC in the forward direction ran successfully but the calculation ended abnormally for the backward direction. </p><p>My route section reads: <br />#p irc=(calcfc,recorrect=never,maxpoints=12,recalc=4) um06l/gen geom=connectivity scf=xqc Integral(Grid=UltraFineGrid) NoSymmetry</p><p>The last few line of the output file is as follows:</p><p> No NMR shielding tensors so no spin-rotation constants.<br /> Leave Link&#160; 601 at Fri Mar 31 10:02:04 2023, MaxMem=&#160; &#160;536870912 cpu:&#160; &#160; &#160; &#160; &#160; &#160; &#160; 17.9 elap:&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;1.0<br /> (Enter /apps/scratch/compile/g16/l9999.exe)</p><p> This type of calculation cannot be archived.</p><br /><p> TWO ROADS DIVERGED IN A WOOD, AND I--<br /> I TOOK THE ONE LESS TRAVELED BY,<br /> AND THAT HAS MADE ALL THE DIFFERENCE.</p><p>&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;-- ROBERT FROST<br /> Job cpu time:&#160; &#160; &#160; &#160;4 days 12 hours 53 minutes 52.7 seconds.<br /> Elapsed time:&#160; &#160; &#160; &#160;0 days&#160; 5 hours 27 minutes 28.6 seconds.<br /> File lengths (MBytes):&#160; RWF=&#160; &#160;1311 Int=&#160; &#160; &#160; 0 D2E=&#160; &#160; &#160; 0 Chk=&#160; &#160; &#160;24 Scr=&#160; &#160; &#160; 2<br /> Normal termination of Gaussian 16 at Fri Mar 31 10:02:06 2023.</p><p>I cannot figure out what went wrong. Can someone please suggest what caused the error and how to get rid of it!</p><p>Regards,<br />Anjali</p>]]></description>
			<author><![CDATA[dummy@example.com (Anjali Ganai)]]></author>
			<pubDate>Sat, 01 Apr 2023 05:02:26 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=3065#p3065</guid>
		</item>
	</channel>
</rss>
