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		<title><![CDATA[Multiwfn forum / Error molden file]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=1628</link>
		<description><![CDATA[The most recent posts in Error molden file.]]></description>
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			<title><![CDATA[Re: Error molden file]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=4966#p4966</link>
			<description><![CDATA[<p>Please make sure that you have properly configured running environment according to Section 2.1.2 of Multiwfn manual. Without the configuration, Multiwfn can only utilize very limited memory and must be crash when loading a large wavefunction file.</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Tue, 11 Mar 2025 12:52:09 +0000</pubDate>
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			<title><![CDATA[Error molden file]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=4965#p4965</link>
			<description><![CDATA[<p>Hello,</p><p>I am encountering an issue with my .molden.input file. When I attempt to open it in Multiwfn, I get the following error:</p><br /><p> Loading various information of the wavefunction<br /> This file is recognized to be generated by ORCA because there is &quot;orca&quot; word in title line. Special treatments are applied...<br /> Loading basis set definition...<br /> All D basis functions are spherical harmonic type<br /> Loading orbitals...<br /> The actual number of Alpha/Beta orbitals read:&#160; &#160; &#160; &#160;795&#160; /&#160; &#160; &#160; &#160;795<br /> Converting basis function information to GTF information...<br /> Back converting basis function information from Cartesian to spherical type...<br /> Generating density matrix...<br />forrtl: severe (174): SIGSEGV, segmentation fault occurred<br />Image&#160; &#160; &#160; &#160; &#160; &#160; &#160; PC&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; Routine&#160; &#160; &#160; &#160; &#160; &#160; Line&#160; &#160; &#160; &#160; Source&#160; &#160; &#160; &#160; &#160; &#160; &#160;<br />Multiwfn&#160; &#160; &#160; &#160; &#160; &#160;00000000020BE6F3&#160; Unknown&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;Unknown&#160; Unknown<br />libc.so.6&#160; &#160; &#160; &#160; &#160; 00007FFFFEFEB520&#160; Unknown&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;Unknown&#160; Unknown<br />Multiwfn&#160; &#160; &#160; &#160; &#160; &#160;00000000005540FD&#160; Unknown&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;Unknown&#160; Unknown<br />Multiwfn&#160; &#160; &#160; &#160; &#160; &#160;0000000000766C66&#160; Unknown&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;Unknown&#160; Unknown<br />Multiwfn&#160; &#160; &#160; &#160; &#160; &#160;0000000000711218&#160; Unknown&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;Unknown&#160; Unknown<br />Multiwfn&#160; &#160; &#160; &#160; &#160; &#160;00000000008529C5&#160; Unknown&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;Unknown&#160; Unknown<br />Multiwfn&#160; &#160; &#160; &#160; &#160; &#160;0000000000431822&#160; Unknown&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;Unknown&#160; Unknown<br />libc.so.6&#160; &#160; &#160; &#160; &#160; 00007FFFFEFD2D90&#160; Unknown&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;Unknown&#160; Unknown<br />libc.so.6&#160; &#160; &#160; &#160; &#160; 00007FFFFEFD2E40&#160; __libc_start_main&#160; &#160; &#160;Unknown&#160; Unknown<br />Multiwfn&#160; &#160; &#160; &#160; &#160; &#160;0000000000431729&#160; Unknown&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;Unknown&#160; Unknown</p><br /><p>It works for other smaller molecules for which the number of orbitals does not exceed 300, so I suspect the issue is related to the large number of orbitals.</p><p>Could you please assist me in resolving this problem?<br />Kind regards</p>]]></description>
			<author><![CDATA[dummy@example.com (marta)]]></author>
			<pubDate>Tue, 11 Mar 2025 12:49:42 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=4965#p4965</guid>
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