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		<title><![CDATA[Multiwfn forum / MultiWFN stops when reading fchk or wfn file]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=493</link>
		<description><![CDATA[The most recent posts in MultiWFN stops when reading fchk or wfn file.]]></description>
		<lastBuildDate>Wed, 05 May 2021 10:22:03 +0000</lastBuildDate>
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			<title><![CDATA[Re: MultiWFN stops when reading fchk or wfn file]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=1761#p1761</link>
			<description><![CDATA[<p>Thank you! Problem solved!</p>]]></description>
			<author><![CDATA[dummy@example.com (bilstone)]]></author>
			<pubDate>Wed, 05 May 2021 10:22:03 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=1761#p1761</guid>
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			<title><![CDATA[Re: MultiWFN stops when reading fchk or wfn file]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=1759#p1759</link>
			<description><![CDATA[<p>This is a bug, I have fixed. Please download latest version of Multiwfn on Multiwfn website.</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Wed, 05 May 2021 02:59:16 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=1759#p1759</guid>
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			<title><![CDATA[MultiWFN stops when reading fchk or wfn file]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=1750#p1750</link>
			<description><![CDATA[<p>I try to analyze the wfn or fchk file (<br /><a href="http://sobereva.com/wfnbbs/uploads/964dff86e92bfa69fdc22c95bdd9e27b.wfn" rel="nofollow">B2H2-D.wfn</a>) from a gaussian B3LYP calculation of the di-cation [H-B-B-H]++. However, MultiWFN stops with:</p><p> Selected file: C:\Users\bilst\Documents\B2H2-D.wfn<br /> Please wait...</p><p> Total energy:&#160; &#160; &#160;-49.827487672747 Hartree,&#160; &#160;Virial ratio:&#160; 2.01037388<br /> Total/Alpha/Beta electrons:&#160; &#160; &#160;10.0000&#160; &#160; &#160; 5.0000&#160; &#160; &#160; 5.0000<br /> Net charge:&#160; &#160; &#160;2.00000&#160; &#160; Expected multiplicity:&#160; &#160; 1<br /> The number of orbitals:&#160; &#160; &#160;5,&#160; Atoms:&#160; &#160; &#160; 4,&#160; GTFs:&#160; &#160; &#160;80<br /> This is a restricted closed-shell single-determinant wavefunction<br /> Title line of this file:&#160; [B2H2]++</p><p> Loaded C:\Users\bilst\Documents\B2H2-D.wfn successfully!<br /> Formula: H2 B2<br /> Molecule weight:&#160; &#160; &#160; &#160; 23.63794 Da</p><p>It does not continue to the menu, even if I wait for a couple of minutes. When I, however, add one electron ([H-B-B-H]+; one unpaired electron) and force the molecule to stay linear, it works without problems.</p><p>I used Gaussian 16 Rev A.03 and I can analyse other wfn or fchk files from different systems. I even downloaded the latest windows 64 binary from the MultiWNF website - no improvement. For some reasons, there seems to be an issue with the di-cation.</p>]]></description>
			<author><![CDATA[dummy@example.com (bilstone)]]></author>
			<pubDate>Tue, 04 May 2021 12:16:29 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=1750#p1750</guid>
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