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		<title><![CDATA[Multiwfn forum / GAMESS optimization .out files]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=767</link>
		<description><![CDATA[The most recent posts in GAMESS optimization .out files.]]></description>
		<lastBuildDate>Fri, 09 Jun 2023 00:11:41 +0000</lastBuildDate>
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			<title><![CDATA[Re: GAMESS optimization .out files]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=3196#p3196</link>
			<description><![CDATA[<div class="quotebox"><cite>peabreu wrote:</cite><blockquote><div><p>I do no think this is accurate, GAMESS-US does print the molecular orbitals block after the optimization being finished. Maybe I am missing something ? In all my optimization files, after the &quot;***** EQUILIBRIUM GEOMETRY LOCATED *****&quot; it prints the coordinates of all atoms followed by a &quot;MOLECULAR ORBITALS&quot; block. What is missing in that block ? For the 1st step in the geometry optimization this block appears as &quot;EIGENVECTORS&quot; which it is what you are using but the name changes after geometry convergence. I have surpassed this difficult by reading the eigenvectors and doing a PROP type calculation and writing the initial orbitals (PRTMO=.TRUE. in $GUESS group) and then changing the part where it read &quot;INITIAL GUESS ORBITALS&quot; to read &quot;EIGENVECTORS&quot;. Hope this information is useful.</p></div></blockquote></div><p>What I meant is <strong>all</strong> orbitals.<br />This is an example of optimization task: <a href="http://sobereva.com/wfnbbs/uploads/f58bc1d3b5d36f65cd30416b812c13d6.zip" rel="nofollow">opt_RHF.zip</a><br />It can be seen that at initial stage, coefficents of all 24 orbitals are given; however, at the end of optimization, only 15 orbitals are printed. (It seems that GAMESS only prints HOMO+10 at final stage... I didn&#039;t check its source code)</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Fri, 09 Jun 2023 00:11:41 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=3196#p3196</guid>
		</item>
		<item>
			<title><![CDATA[Re: GAMESS optimization .out files]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=3195#p3195</link>
			<description><![CDATA[<div class="quotebox"><cite>sobereva wrote:</cite><blockquote><div><p>Do you want to let Multiwfn automatically load the wavefunction at optimized geometry?<br />If yes, perhaps this cannot be realized, because I found GAMESS doesn&#039;t print expansion coefficients of all orbitals for final geometry. If you have a way to make GAMESS output all orbital coefficients of final geometry in output file, I can modify Multiwfn to load them instead of loading the EIGENVECTORS of the initial geometry.</p></div></blockquote></div><p>I do no think this is accurate, GAMESS-US does print the molecular orbitals block after the optimization being finished. Maybe I am missing something ? In all my optimization files, after the &quot;***** EQUILIBRIUM GEOMETRY LOCATED *****&quot; it prints the coordinates of all atoms followed by a &quot;MOLECULAR ORBITALS&quot; block. What is missing in that block ? For the 1st step in the geometry optimization this block appears as &quot;EIGENVECTORS&quot; which it is what you are using but the name changes after geometry convergence. I have surpassed this difficult by reading the eigenvectors and doing a PROP type calculation and writing the initial orbitals (PRTMO=.TRUE. in $GUESS group) and then changing the part where it read &quot;INITIAL GUESS ORBITALS&quot; to read &quot;EIGENVECTORS&quot;. Hope this information is useful.</p>]]></description>
			<author><![CDATA[dummy@example.com (peabreu)]]></author>
			<pubDate>Thu, 08 Jun 2023 12:44:57 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=3195#p3195</guid>
		</item>
		<item>
			<title><![CDATA[Re: GAMESS optimization .out files]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=2946#p2946</link>
			<description><![CDATA[<div class="quotebox"><cite>sobereva wrote:</cite><blockquote><div><p>Do you want to let Multiwfn automatically load the wavefunction at optimized geometry?</p></div></blockquote></div><p>Yes.</p><div class="quotebox"><cite>sobereva wrote:</cite><blockquote><div><p>If yes, perhaps this cannot be realized, because I found GAMESS doesn&#039;t print expansion coefficients of all orbitals for final geometry. If you have a way to make GAMESS output all orbital coefficients of final geometry in output file, I can modify Multiwfn to load them instead of loading the EIGENVECTORS of the initial geometry.</p></div></blockquote></div><p>Well. Thanks!<br />I will check GAMESS documentation and ask for help in GAMESS&#160; google groups. In case a solution is found, I will make an update in this thread to inform you, Professor. <br />Meanwhile, I will keep using the usual method, i.e., carrying out another GAMESS job using the optimized geometry then loading the output into Multiwfn as input.</p>]]></description>
			<author><![CDATA[dummy@example.com (Ossama)]]></author>
			<pubDate>Sat, 04 Feb 2023 05:56:49 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=2946#p2946</guid>
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		<item>
			<title><![CDATA[Re: GAMESS optimization .out files]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=2944#p2944</link>
			<description><![CDATA[<p>Do you want to let Multiwfn automatically load the wavefunction at optimized geometry?<br />If yes, perhaps this cannot be realized, because I found GAMESS doesn&#039;t print expansion coefficients of all orbitals for final geometry. If you have a way to make GAMESS output all orbital coefficients of final geometry in output file, I can modify Multiwfn to load them instead of loading the EIGENVECTORS of the initial geometry.</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Fri, 03 Feb 2023 08:09:30 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=2944#p2944</guid>
		</item>
		<item>
			<title><![CDATA[GAMESS optimization .out files]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=2943#p2943</link>
			<description><![CDATA[<p>Hi!</p><p>I use GAMESS for geometry optimization and get .out files. In order to use Multiwfn, I have to rerun single point energy calculation for the new optimized geometry to use the new .out files as input into Multiwfn&#160; (after changing the extension to .gms, of course)</p><p>Whenever I use the optimization .out files in Multiwfn I get this message:</p><p>&quot;Warning: This is an optimization task, only wavefunction corresponding to initial geometry will be loaded<br /> Press ENTER button to continue&quot;</p><p>Is there a way to get around this problem?</p><p>Thanks,</p>]]></description>
			<author><![CDATA[dummy@example.com (Ossama)]]></author>
			<pubDate>Thu, 02 Feb 2023 21:47:29 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=2943#p2943</guid>
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