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		<title><![CDATA[Multiwfn forum / convergence problems in Restricted open shell calculation]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=481</link>
		<description><![CDATA[The most recent posts in convergence problems in Restricted open shell calculation.]]></description>
		<lastBuildDate>Thu, 01 Apr 2021 10:35:04 +0000</lastBuildDate>
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			<title><![CDATA[Re: convergence problems in Restricted open shell calculation]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=1729#p1729</link>
			<description><![CDATA[<p>Do not use ROKS, it is much more difficult to converge than UKS</p><p>Never use iop(5/13=1)</p><p>scf=maxcycles=125 is meaningless, since it is too close to the default 128</p><p>I don&#039;t find any reason to use CAM-B3LYP for this system.</p><p>I have a blog article to comprehensively discuss how to solve SCF unconvergence problem:&#160; <a href="http://sobereva.com/61" rel="nofollow">http://sobereva.com/61</a></p><p>Try these keywords instead:<br /># opt B3LYP/6-31g(d) em=gd3bj scrf</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Thu, 01 Apr 2021 10:35:04 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=1729#p1729</guid>
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			<title><![CDATA[convergence problems in Restricted open shell calculation]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=1726#p1726</link>
			<description><![CDATA[<p>Dear All,</p><p>I&#039;m performing optimization and frequency calculation on the below system.<br />It gives a convergence issue.</p><p>I have tried several options <br />ex:&#160; increasing the number of cycles.<br />&#160; &#160; &#160;As we can not use qc, I have used alternative keywords; use=l506</p><p>Nothing worked. Your suggestions will be helpful.<br />Thanks and regards<br />Shen</p><br /><p> opt=calcfc rocam-b3lyp/6-31g(d) scrf=(iefpcm,solvent=water)<br />scf=maxcycles=125 iop(5/13=1)</p><p>Title Card Required</p><p>1 2<br /> C&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; 1.35656100&#160; &#160; 1.13118500&#160; &#160;-0.07295400<br /> H&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; 1.28256500&#160; &#160; 2.07700700&#160; &#160;-0.11348300<br /> C&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; 0.90312800&#160; &#160;-0.99348200&#160; &#160;-0.18842500<br /> H&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; 0.44545800&#160; &#160;-1.81385500&#160; &#160;-0.32705900<br /> N&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; 0.35868700&#160; &#160; 0.24094300&#160; &#160;-0.38379100<br /> N&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;-4.53096900&#160; &#160; 0.01670200&#160; &#160; 0.10290700<br /> H&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;-3.92323500&#160; &#160; 0.41587700&#160; &#160;-0.42267400<br /> H&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;-5.30860900&#160; &#160;-0.19732300&#160; &#160;-0.32006000<br /> H&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;-4.70348900&#160; &#160; 0.60048000&#160; &#160; 0.77614600<br /> H&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;-4.14393200&#160; &#160;-0.74142100&#160; &#160; 0.41322600<br /> N&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; 2.42986200&#160; &#160; 0.46674300&#160; &#160; 0.28898400<br /> N&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; 2.14143500&#160; &#160;-0.89110000&#160; &#160; 0.21506800</p><p><span class="postimg"><img src="http://sobereva.com/wfnbbs/uploads/2396f33e635384ec2ed7ef2213d5b631.png" alt="Screenshot_2021-03-31_at_12.46.58_PM.png" /></span></p>]]></description>
			<author><![CDATA[dummy@example.com (shenaya)]]></author>
			<pubDate>Wed, 31 Mar 2021 04:51:15 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=1726#p1726</guid>
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