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		<title><![CDATA[Multiwfn forum / Convergence criterion and energy accuracy]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=471</link>
		<description><![CDATA[The most recent posts in Convergence criterion and energy accuracy.]]></description>
		<lastBuildDate>Fri, 19 Mar 2021 02:26:46 +0000</lastBuildDate>
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			<title><![CDATA[Re: Convergence criterion and energy accuracy]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=1708#p1708</link>
			<description><![CDATA[<p>Thanks alot for the advice!</p>]]></description>
			<author><![CDATA[dummy@example.com (lmangin)]]></author>
			<pubDate>Fri, 19 Mar 2021 02:26:46 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=1708#p1708</guid>
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			<title><![CDATA[Re: Convergence criterion and energy accuracy]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=1703#p1703</link>
			<description><![CDATA[<p>If you are using G16 C.01, even if SCF convergence is not met, the Gaussian still normally terminates. (This is a very poor design)</p><p>The current energy can be safely used since energy variation is fully negligible.</p><p>Note that for calculating single point energy purpose, SCF=conver=6 is fully adequate, this can save cost about 1/3.</p>]]></description>
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			<pubDate>Thu, 18 Mar 2021 03:57:17 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=1703#p1703</guid>
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			<title><![CDATA[Convergence criterion and energy accuracy]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=1702#p1702</link>
			<description><![CDATA[<p>Dear Pr. Lu,</p><p>I am working on a project with system/basis set that is too heavy for a proper SCF convergence, with 64G memory over 7 days. I tried it with the regular algorithm, with the qc, xqc and yqc algorithms.</p><p>In some cases, the normal algorithm has time end up with &quot;convergence criterion not met&quot; (after the default of 129 cycles), however, Gaussian ends up with a &quot;Normal termination&quot;. </p><p>I noticed that the energy is quite similar and oscillating around a value, for which the difference at each iteration is small (&lt; 0.00000001 Ha) thus doesn&#039;t seem significant for an PES of a chemical reaction with an accuracy of 0.1 kcal/mol. However, I am wondering if this electronic energy is actually meaningless since it did not fully converge, or if it could be used as a single point for the electronic single point calculations of the reaction surface.</p><p>Thanks in advance!</p>]]></description>
			<author><![CDATA[dummy@example.com (lmangin)]]></author>
			<pubDate>Wed, 17 Mar 2021 23:06:00 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=1702#p1702</guid>
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