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		<title><![CDATA[Multiwfn forum / Error when calculating lambda index for excited state]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=611</link>
		<description><![CDATA[The most recent posts in Error when calculating lambda index for excited state.]]></description>
		<lastBuildDate>Sun, 16 Jan 2022 23:49:12 +0000</lastBuildDate>
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			<title><![CDATA[Re: Error when calculating lambda index for excited state]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=2195#p2195</link>
			<description><![CDATA[<p>Please check if you have properly installed Multiwfn according to Section 2.1.2 of Multiwfn manual. Without properly configurating running environment, Multiwfn must crash when trying to allocate a large part of memory.</p><p>If you can make sure that you have properly installed, please compress your input files and send them to my E-mail, I will check the reason.</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Sun, 16 Jan 2022 23:49:12 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=2195#p2195</guid>
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			<title><![CDATA[Error when calculating lambda index for excited state]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=2193#p2193</link>
			<description><![CDATA[<p>Dear all, </p><p>I was trying to use Multiwfn 3.7 in order to compute S+-, Ar and lambda indexes to characterize some S0-S1 excitations. I have been able to compute both S+- and Ar but not lambda. I know, or that is what I understand from the manual, than the files to be loaded in the program for both Ar and lambda are the same and for the latter index the subfunction 14 of main function 18 should be used. I was expecting, after having typed 14, the program to ask me for my .log file from gaussian16 (when the program is booted up, the .fchk file is loaded without issues). However, and once this 14 is typed, I get the following: </p><p> 10 Decompose transition dipole moment as molecular orbital pair contributions<br /> 11 Decompose transition dipole moment as basis function and atom contributions<br /> 12 Calculate Mulliken atomic transition charges<br /> 13 Generate natural orbitals of specific excited states<br /> 14 Calculate lambda index to characterize electron excitation (JCP,128,044118)<br /> 15 Print major MO transitions in all excited states<br />14<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<br />multiwfn&#160; &#160; &#160; &#160; &#160; &#160;0000000001EC1DE3&#160; Unknown&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;Unknown&#160; Unknown<br />libpthread-2.28.s&#160; 00007F06B34D8730&#160; Unknown&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;Unknown&#160; Unknown<br />multiwfn&#160; &#160; &#160; &#160; &#160; &#160;00000000008D366D&#160; Unknown&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;Unknown&#160; Unknown<br />multiwfn&#160; &#160; &#160; &#160; &#160; &#160;00000000008CC774&#160; Unknown&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;Unknown&#160; Unknown<br />multiwfn&#160; &#160; &#160; &#160; &#160; &#160;00000000007CD32D&#160; Unknown&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;Unknown&#160; Unknown<br />multiwfn&#160; &#160; &#160; &#160; &#160; &#160;0000000000430922&#160; Unknown&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;Unknown&#160; Unknown<br />libc-2.28.so&#160; &#160; &#160; &#160;00007F06B332709B&#160; __libc_start_main&#160; &#160; &#160;Unknown&#160; Unknown<br />multiwfn&#160; &#160; &#160; &#160; &#160; &#160;0000000000430829&#160; Unknown&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;Unknown&#160; Unknown</p><p>Is it an issue with Multiwfn 3.7 itself? I can send my .fchk and .log files if needed, but it is so weird to me that both were correctly read to compute the Ar index. </p><p>Thank you very much, </p><p>Manuel</p>]]></description>
			<author><![CDATA[dummy@example.com (mperez)]]></author>
			<pubDate>Sun, 16 Jan 2022 11:19:09 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=2193#p2193</guid>
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