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		<title><![CDATA[Multiwfn forum / Weird Explosion of atoms in IRC]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=1797</link>
		<description><![CDATA[The most recent posts in Weird Explosion of atoms in IRC.]]></description>
		<lastBuildDate>Fri, 20 Feb 2026 11:51:01 +0000</lastBuildDate>
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			<title><![CDATA[Re: Weird Explosion of atoms in IRC]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5592#p5592</link>
			<description><![CDATA[<p>Hi Tian lu, </p><p>Thanks for the reply. Honestly, im unaware but i just decided to take the geometry and redo downhill and it worked fine. I reckon it is some issue when using chk to read the geometry which worked fine in the initial stages but for some reason, fails in this particular restart. &quot;Restarting&quot; completely with geometry written (without geom=allcheck) worked as expected <img src="http://sobereva.com/wfnbbs/img/smilies/smile.png" width="15" height="15" alt="smile" /> </p><p>I do have a followup question:<br />I am not entirely aware of the algorithm but is there a difference in optimising when you are somewhat close to local minimum vs using downhill....?</p><p>Thanks,<br />hehe</p>]]></description>
			<author><![CDATA[dummy@example.com (hehe)]]></author>
			<pubDate>Fri, 20 Feb 2026 11:51:01 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=5592#p5592</guid>
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			<title><![CDATA[Re: Weird Explosion of atoms in IRC]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5591#p5591</link>
			<description><![CDATA[<p>Perhaps it is just a bug, or the algorithm is not robust enough in rare case... (especially &quot;downhill&quot; is not a popular option)</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Fri, 20 Feb 2026 00:07:05 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=5591#p5591</guid>
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			<title><![CDATA[Weird Explosion of atoms in IRC]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5589#p5589</link>
			<description><![CDATA[<p>Hi Tian lu,<br />&#160; &#160; &#160; &#160; &#160; &#160; &#160; I encountered a weird error when i was doing IRC on my system.... </p><p>First run:<br />Step size&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; =&#160; &#160;0.265 sqrt(amu)*bohr<br />I was playing around so I did 10 steps first.<br />%oldchk=TS.chk<br />%chk=IRC.chk<br />#p irc=(rcfc,maxpoints=10,stepsize=10,phase=(123,51),reverse) geom=allcheck external=&#039;./orca.sh&#039;</p><p>Second run:<br />Step size&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; =&#160; &#160;0.265 sqrt(amu)*bohr<br />I extended but hit an error in HPC correction step in ~20 steps<br />%oldchk=IRC.chk<br />%chk=IRC_2.chk<br />#p irc=(restart,maxpoints=50) geom=allcheck external=&#039;./orca.sh&#039;</p><p>Third run <br />Step size&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; =&#160; &#160;0.100 sqrt(amu)*bohr<br />I read that you can keep consistent step size if N&lt;0<br />StepSize=N<br />Step size along the reaction path, in units of 0.01 Bohr. If N&lt;0, then the step size is taken in units of 0.01 amu1/2-Bohr. The default is 10.</p><p>%oldchk=IRC_2.chk<br />%chk=IRC_3.chk<br />#p irc=(calcfc,downhill,stepsize=-10,maxpoints=50) geom=allcheck external=&#039;./orca.sh&#039;</p><p>Last run:<br />Step size&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; =&#160; &#160;0.100 sqrt(amu)*bohr<br />%oldchk=IRC_3.chk<br />%chk=IRC_4.chk<br />#p irc=(restart,downhill,maxpoints=100,stepsize=-10,recorrect=never) geom=allcheck external=&#039;./orca.sh&#039;</p><p>I get a weird error in my last step (run 4) where my atoms essentially explode, they are scattered everywhere <br />grep &#039;CHANGE IN THE REACTION COORDINATE&#039; IRC_2.log <br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.26530<br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.26527<br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.26532<br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.26529<br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.26523<br />[s4638218@bun091 run]$ grep IRC_3.log <br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.09985<br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.09997<br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.09996<br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.09995<br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.09993<br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.09990<br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.09986<br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.09981<br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.09980<br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.09984<br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.09989<br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.09993<br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.09996<br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.09997<br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.09997<br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.09997<br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.09997<br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.09995<br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.09980<br />grep &#039;CHANGE IN THE REACTION COORDINATE&#039; IRC_4.log <br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; 318.74307<br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.00000<br />-------------------------------<br />I have previously tried <br />Step size&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; =&#160; &#160;0.4386 sqrt(amu)*bohr<br />%oldchk=IRC_2.chk<br />%chk=IRC_3.chk<br />#p irc=(calcfc,downhill,maxpoints=100) geom=allcheck external=&#039;./orca.sh&#039;</p><p>%oldchk=IRC_3.chk<br />%chk=IRC_4.chk<br />#p irc=(restart,downhill,maxpoints=100,recorrect=never) geom=allcheck external=&#039;./orca.sh&#039;</p><p>grep &#039;CHANGE IN THE REACTION COORDINATE&#039; IRC_3.log <br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.43712<br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.43010<br />grep &#039;CHANGE IN THE REACTION COORDINATE&#039; IRC_4.log <br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.42702<br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.41369<br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.13986<br />&#160; &#160;CHANGE IN THE REACTION COORDINATE =&#160; &#160; 0.01068</p><p>This worked out fine... <br />I was just experimenting with a smaller step size and am not sure why sudden &quot;explosion&quot; occurred..?<br />Did my chk file just became corrupted?</p><p>Appreciate any advice</p><p>Kind regards,<br />hehe</p>]]></description>
			<author><![CDATA[dummy@example.com (hehe)]]></author>
			<pubDate>Thu, 19 Feb 2026 03:13:46 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=5589#p5589</guid>
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