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		<title><![CDATA[Multiwfn forum / failure of Multiwfn work]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=321</link>
		<description><![CDATA[The most recent posts in failure of Multiwfn work.]]></description>
		<lastBuildDate>Sat, 09 May 2020 11:52:57 +0000</lastBuildDate>
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			<title><![CDATA[Re: failure of Multiwfn work]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=1082#p1082</link>
			<description><![CDATA[<p>I don&#039;t know what is your purpose. If you only need to calculate Hirshfeld charge, I suggest choosing &quot;1 Use build-in sphericalized atomic densities in free-states (more convenient)&quot;, in this case Gaussian is not needed, and Hirshfeld charges will be directly calculated and outputted.</p><p>If due to special reason you really want to choose &quot;2 Provide wavefunction file of involved elements by yourself or invoke Gaussian to automatically calculate them&quot;, you should input path of Gaussian executable file in this stage, such as D:\study\g16w\g16.exe (or you can define the path via &quot;gaupath&quot; parameter in settings.ini file, then you do not need to manually input the path every time), then Multiwfn will invoke Gaussian to compute atomic .wfn files, which are needed in the calculation of Hirshfeld charges.</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Sat, 09 May 2020 11:52:57 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=1082#p1082</guid>
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			<title><![CDATA[Re: failure of Multiwfn work]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=1079#p1079</link>
			<description><![CDATA[<p>Sir, I have done the calculation.Gaussian 09W. The input in Gaussian file is <br />&quot;%rwf=9Chloroflurociloquinol.rwf<br /> %chk=9Chloroflurociloquinol.chk<br /> --------------------------------<br /> # b3lyp/6-31g(d) pop=hirshfeldee<br />Molecule <br />.....</p><p>But during the calculation i find <br />&quot;Multiwfn -- A Multifunctional Wavefunction Analyzer<br /> Version 3.6, release date: 2019-May-21<br /> Project leader: Tian Lu (Beijing Kein Research Center for Natural Sciences)<br /> Below paper *MUST BE CITED* if Multiwfn is utilized in your work:<br />&#160; &#160; &#160; &#160; &#160; Tian Lu, Feiwu Chen, J. Comput. Chem., 33, 580-592 (2012)<br /> Multiwfn official website: <a href="http://sobereva.com/multiwfn" rel="nofollow">http://sobereva.com/multiwfn</a><br /> Multiwfn English forum: <a href="http://sobereva.com/wfnbbs" rel="nofollow">http://sobereva.com/wfnbbs</a><br /> Multiwfn Chinese forum: <a href="http://bbs.keinsci.com/wfn" rel="nofollow">http://bbs.keinsci.com/wfn</a><br /> ( The number of threads:&#160; 2&#160; &#160;Current date: 2020-05-08&#160; &#160;Time: 21:56:26 )</p><p> Please wait...<br /> Loading various information of the wavefunction<br /> The highest angular moment basis functions is D<br /> Loading basis set definition...<br /> Loading orbitals...<br /> Converting basis function information to GTF information...<br /> Generating overlap matrix...<br /> Generating density matrix based on SCF orbitals...</p><p> Total/Alpha/Beta electrons:&#160; &#160; 100.0000&#160; &#160; &#160;50.0000&#160; &#160; &#160;50.0000<br /> Net charge:&#160; &#160; &#160;0.00000&#160; &#160; &#160; Expected multiplicity:&#160; &#160; 1<br /> Atoms:&#160; &#160; &#160;18,&#160; Basis functions:&#160; &#160; 209,&#160; GTFs:&#160; &#160; 408<br /> Total energy:&#160; &#160;-1035.970153780311 Hartree,&#160; &#160;Virial ratio:&#160; 2.00629841<br /> This is a restricted single-determinant wavefunction<br /> Orbitals from 1 to&#160; &#160; 50 are occupied<br /> Title line of this file: 9Chloroflurociloquinol</p><p> Loaded C:\Multiwfn_3.6_bin_Win32\9Chloroflurociloquinol.fch successfully!<br /> Formula: H5 C9 N1 O1 F1 Cl1<br /> Molecule weight:&#160; &#160; &#160; &#160;197.59350</p><p>&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; ************ Main function menu ************<br /> 0 Show molecular structure and view orbitals<br /> 1 Output all properties at a point<br /> 2 Topology analysis<br /> 3 Output and plot specific property in a line<br /> 4 Output and plot specific property in a plane<br /> 5 Output and plot specific property within a spatial region (calc. grid data)<br /> 6 Check &amp; modify wavefunction<br /> 7 Population analysis and atomic charges<br /> 8 Orbital composition analysis<br /> 9 Bond order analysis<br /> 10 Plot total DOS, partial DOS, OPDOS, local DOS and photoelectron spectrum<br /> 11 Plot IR/Raman/UV-Vis/ECD/VCD/ROA spectrum<br /> 12 Quantitative analysis of molecular surface<br /> 13 Process grid data (No grid data is presented currently)<br /> 14 Adaptive natural density partitioning (AdNDP) analysis<br /> 15 Fuzzy atomic space analysis<br /> 16 Charge decomposition analysis (CDA) and extended CDA (ECDA)<br /> 17 Basin analysis<br /> 18 Electron excitation analysis<br /> 19 Orbital localization analysis<br /> 20 Visual study of weak interaction<br /> 21 Energy decomposition analysis<br /> 100 Other functions (Part1)&#160; &#160; &#160; &#160; 200 Other functions (Part2)<br />7//</p><p>&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;============== Population analysis ==============<br /> -2 Calculate interaction energy between fragments based on atomic charges<br /> -1 Define fragment<br /> 0 Return<br /> 1 Hirshfeld atom population<br /> 2 Voronoi deformation density (VDD) atom population<br /> 5 Mulliken atom &amp; basis function population analysis<br /> 6 Lowdin atom &amp; basis function population analysis<br /> 7 Modified Mulliken atom population defined by Ros &amp; Schuit (SCPA)<br /> 8 Modified Mulliken atom population defined by Stout &amp; Politzer<br /> 9 Modified Mulliken atom population defined by Bickelhaupt<br /> 10 Becke atomic charge with atomic dipole moment correction<br /> 11 Atomic dipole corrected Hirshfeld atomic charge (ADCH) (recommended)<br /> 12 CHELPG ESP fitting atomic charge<br /> 13 Merz-Kollmann (MK) ESP fitting atomic charge<br /> 14 AIM atomic charge<br /> 15 Hirshfeld-I atom population<br /> 16 CM5 atomic charge<br /> 17 Electronegativity Equalization Method (EEM) atomic charge<br /> 18 Restrained ElectroStatic Potential (RESP) atomic charge<br />1//<br /> Citation: Theor. Chim. Acta. (Berl), 44, 129-138 (1977)<br /> This task requests atomic densities, please select how to obtain them<br /> 1 Use build-in sphericalized atomic densities in free-states (more convenient)<br /> 2 Provide wavefunction file of involved elements by yourself or invoke Gaussian<br /> to automatically calculate them<br />2<br /> Running: rmdir /S /Q wfntmp<br /> Running: mkdir wfntmp<br /> Note: Some or all atom .wfn files needed are not present in &quot;atomwfn&quot; folder, t<br />hey must be calculated now. See Section 3.7.3 of the manual for detail.<br /> Now please input the level for calculating atom wfn files, theoretical method i<br />s optional.<br /> For example: 6-31G* or B3LYP/def2SVP&#160; &#160; You can also add other keywords at the<br />same time, e.g. M062X/6-311G(2d,p) scf=xqc int=ultrafine<br />6-31g*<br /> Could not find Gaussian path defined in &quot;gaupath&quot; variable in settings.ini</p><p>Input the path of Gaussian executable file, e.g. &quot;D:\study\g16w\g16.exe&quot;<br />In this stage I am unable to follow the required instruction to define gaupath. I have asked Gaussian, they told me this may be the requirement of “Multiwfn” <br />===================== <br />After you select subfunctions -1 or -2 to study promolecular and deformation properties, Multiwfn checks whether .wfn files of all elements involved in present system have been presented in “atomwfn” subdirectory of current directory, if not, Multiwfn automatically invokes Gaussian to generate the missing element .wfn files and sphericalizes their densities. If the path of Gaussian executable file (“gaupath” parameter in settings.ini) is incorrect or has not been defined, Multiwfn will ask you to input the path of Gaussian executable file. (but how?) </p><p>Waiting for reply, With sincere thanks,<br />partha</p>]]></description>
			<author><![CDATA[dummy@example.com (partha)]]></author>
			<pubDate>Fri, 08 May 2020 16:53:54 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=1079#p1079</guid>
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			<title><![CDATA[Re: failure of Multiwfn work]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=1076#p1076</link>
			<description><![CDATA[<p>Please upload your file to a netdisk and show me the link, and also paste all commands you inputted in Multiwfn here, I will check the reason.</p><p>If you are not familiar with Multiwfn, I strongly suggest you first reproduce relevant examples in Chapter 4 of Multiwfn manual. If you can normally reproduce the example, it is highly possible that your input file is problematic.</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Fri, 08 May 2020 00:53:30 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=1076#p1076</guid>
		</item>
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			<title><![CDATA[failure of Multiwfn work]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=1075#p1075</link>
			<description><![CDATA[<p>I am newcomer. I am trying to use Multifwn for calculation. I tried to calculate density curvature to a specic poin. After all calculation the command prompt vanishes with no indication of data. What to do?<br />partha</p>]]></description>
			<author><![CDATA[dummy@example.com (partha)]]></author>
			<pubDate>Thu, 07 May 2020 15:46:28 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=1075#p1075</guid>
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