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		<title><![CDATA[Multiwfn forum / How to calculate FLU from TD-DFT calculation]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=1764</link>
		<description><![CDATA[The most recent posts in How to calculate FLU from TD-DFT calculation.]]></description>
		<lastBuildDate>Thu, 20 Nov 2025 19:34:05 +0000</lastBuildDate>
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			<title><![CDATA[Re: How to calculate FLU from TD-DFT calculation]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5482#p5482</link>
			<description><![CDATA[<p>Dear Jonghwan Lee,</p><p>I did a test, and my input file is attached:&#160; <a href="http://sobereva.com/wfnbbs/uploads/e5e4d1a98247a5e34e18d0a7286ecf3a.wfn" rel="nofollow">benzene_S1.wfn</a>. I didn&#039;t find the same issue on both Windows and Linux versions. Perhaps &quot;ulimit -s unlimited&quot; didn&#039;t take effect, please check.</p><p>Best,</p><p>Tian</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Thu, 20 Nov 2025 19:34:05 +0000</pubDate>
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			<title><![CDATA[How to calculate FLU from TD-DFT calculation]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5479#p5479</link>
			<description><![CDATA[<p>Hello. I&#039;d like to obtain the aromaticity indexes from the Gaussian output files such as wfn, wfx, and fchk.<br />Especially, What I want to acquire is the excited state aromaticity, so I performed TD-DFT calculation in Gaussian.<br />Here is the input file of Gaussian that I used.</p><p>#p B3LYP/6-31+G(d) TD(Singlets, NStates=3, Root=1) Density=Current Output=WFN</p><p>Using wfn file, I tried to calculate FLU index but the error message occurred like below.</p><p>&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;======== Fuzzy atomic space analysis ========<br /> -10 Set X,Y,Z of reference point, current:&#160; &#160; 0.00000&#160; &#160;0.00000&#160; &#160;0.00000 Bohr<br /> -6 Choose type of integration grid for AOM, current: Atomic grid<br /> -5 Define the atoms to be considered in options 1, 2, 13, current: all atoms<br /> -4 Adjust reference parameter for FLU<br /> -3 Set the number of iterations for Becke partition, current:&#160; 3<br /> -2 Select radius definition for Becke partition, current: Modified CSD<br /> -1 Select method for partitioning atomic spaces, current: Becke<br /> 0 Return<br /> 1 Perform integration in fuzzy atomic spaces for a real space function<br /> 2 Calculate atomic and molecular multipole moments and &lt;r^2&gt;<br /> 3 Calculate and output atomic overlap matrix (AOM) in current folder<br /> 33 Calculate and output fragment overlap matrix (FOM) in current folder<br /> 4 Calculate localization (LI) and delocalization index (DI)<br /> 44 Calculate fragment LI (FLI) and interfragment DI (IFDI)<br /> 5 Calculate PDI (Para-delocalization index)<br /> 6 Calculate FLU (Aromatic fluctuation index)<br /> 7 Calculate FLU-pi<br /> 8 Perform integration in fuzzy overlap region for a real space functions<br /> 11 Calculate multi-center delocalization index<br /> 12 Calculate information-theoretic aromaticity index (ACS Omega, 3, 18370)<br /> 13 Calculate atomic effective volume, free volume, polarizability and C6 coefficient<br /> Note: All orbitals are taken into account in AOM calculation<br /> Allocating memory...<br /> Radial points:&#160; &#160;45&#160; &#160; Angular points:&#160; 170&#160; &#160;Total:&#160; &#160; &#160; 7650 per center<br /> Please wait...</p><p> Progress: [--------------------------------------------------]&#160; &#160; &#160;0.0 %&#160; &#160; &#160;-^Mforrtl: severe (174): SIGSEGV, segmentation fault occurred</p><p>I saw that the command &#039;ulimit -s unlimited&#039; can resolve this issue, so I tried it but it didn&#039;t work well.<br />I installed Multiwfn in linux server, and due to a minor problem during installation, Multiwfn_noGUI is utilized to run Multiwfn.<br />Any comments would be surely helpful for treating this problem.</p><p>Sincerely,<br />Jonghwan Lee</p>]]></description>
			<author><![CDATA[dummy@example.com (Jonghwan Lee)]]></author>
			<pubDate>Thu, 20 Nov 2025 06:45:10 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=5479#p5479</guid>
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