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		<title><![CDATA[Multiwfn forum / Multicenter Bond Index for aromatic macrocycles]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=1557</link>
		<description><![CDATA[The most recent posts in Multicenter Bond Index for aromatic macrocycles.]]></description>
		<lastBuildDate>Mon, 02 Dec 2024 17:38:43 +0000</lastBuildDate>
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			<title><![CDATA[Re: Multicenter Bond Index for aromatic macrocycles]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=4733#p4733</link>
			<description><![CDATA[<p>Just to follow up:&#160; AVmin (computed on orbitals re-optimized using a basis set with no diffuse functions) was exactly the metric I needed.&#160; Thank you!</p>]]></description>
			<author><![CDATA[dummy@example.com (mkedwards)]]></author>
			<pubDate>Mon, 02 Dec 2024 17:38:43 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=4733#p4733</guid>
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			<title><![CDATA[Re: Multicenter Bond Index for aromatic macrocycles]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=4720#p4720</link>
			<description><![CDATA[<p>I know noting about JANPA.</p><p>If you have Gaussian, you can freely use the NBO 3.1 embedded in it. In addition, licence of NBO 7.0 is merely 100 USD.</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Tue, 26 Nov 2024 03:14:45 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=4720#p4720</guid>
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			<title><![CDATA[Re: Multicenter Bond Index for aromatic macrocycles]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=4719#p4719</link>
			<description><![CDATA[<p>Thank you.&#160; Do you happen to know whether JANPA fixes the problem in the way that NBO does?&#160; I have no particular objection to NBO myself, but my PI would like to know what tools exist in this area.</p>]]></description>
			<author><![CDATA[dummy@example.com (mkedwards)]]></author>
			<pubDate>Mon, 25 Nov 2024 23:32:57 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=4719#p4719</guid>
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			<title><![CDATA[Re: Multicenter Bond Index for aromatic macrocycles]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=4718#p4718</link>
			<description><![CDATA[<p>The two factors are independent of each other. Standard definition of MCBO is incompatible with diffuse functions, irrespective of the choice of theoretical method.</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Mon, 25 Nov 2024 10:49:12 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=4718#p4718</guid>
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			<title><![CDATA[Re: Multicenter Bond Index for aromatic macrocycles]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=4717#p4717</link>
			<description><![CDATA[<p>Do you think that feeding ORCA&#039;s &quot;MP2 natural orbitals&quot; into Multiwfn would allow the computation of an MCBO without the problems that MCBO &quot;option 2&quot; (no external NBO program) encounters with basis sets that include diffuse functions?</p>]]></description>
			<author><![CDATA[dummy@example.com (mkedwards)]]></author>
			<pubDate>Mon, 25 Nov 2024 08:27:47 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=4717#p4717</guid>
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			<title><![CDATA[Re: Multicenter Bond Index for aromatic macrocycles]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=4716#p4716</link>
			<description><![CDATA[<p>Thank you; that&#039;s very helpful.&#160; It looks like we&#039;ll be wanting the accuracy of MCBO with NBO (we&#039;re using a basis set that includes diffuse functions), so we have a direction in which to go.&#160; Thank you for Multiwfn; we&#039;ll be citing you!</p>]]></description>
			<author><![CDATA[dummy@example.com (mkedwards)]]></author>
			<pubDate>Sun, 24 Nov 2024 18:28:51 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=4716#p4716</guid>
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			<title><![CDATA[Re: Multicenter Bond Index for aromatic macrocycles]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=4715#p4715</link>
			<description><![CDATA[<p>Please read Section 3.11.10 of Multiwfn manual, the theoretical background has been carefully introduced.</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Sat, 23 Nov 2024 11:14:28 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=4715#p4715</guid>
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			<title><![CDATA[Re: Multicenter Bond Index for aromatic macrocycles]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=4714#p4714</link>
			<description><![CDATA[<p>I don&#039;t really understand the numbers I&#039;m getting out of AV1245, though.</p><p>1,2,3,4,5,6,22,9,10,11,12,13,14,15,16,24,19,20<br /> Number of selected atoms:&#160; &#160; 18<br /> Atomic sequence:<br />&#160; &#160; &#160;1&#160; &#160; &#160;2&#160; &#160; &#160;3&#160; &#160; &#160;4&#160; &#160; &#160;5&#160; &#160; &#160;6&#160; &#160; 22&#160; &#160; &#160;9&#160; &#160; 10&#160; &#160; 11&#160; &#160; 12&#160; &#160; 13<br />&#160; &#160; 14&#160; &#160; 15&#160; &#160; 16&#160; &#160; 24&#160; &#160; 19&#160; &#160; 20</p><p> 4-center electron sharing index of&#160; &#160; &#160;1&#160; &#160; &#160;2&#160; &#160; &#160;4&#160; &#160; &#160;5:&#160; &#160; 0.17676882<br /> 4-center electron sharing index of&#160; &#160; &#160;2&#160; &#160; &#160;3&#160; &#160; &#160;5&#160; &#160; &#160;6:&#160; &#160;-0.50162138<br /> 4-center electron sharing index of&#160; &#160; &#160;3&#160; &#160; &#160;4&#160; &#160; &#160;6&#160; &#160; 22:&#160; &#160; 0.36387824<br /> 4-center electron sharing index of&#160; &#160; &#160;4&#160; &#160; &#160;5&#160; &#160; 22&#160; &#160; &#160;9:&#160; &#160;-0.16439330<br /> 4-center electron sharing index of&#160; &#160; &#160;5&#160; &#160; &#160;6&#160; &#160; &#160;9&#160; &#160; 10:&#160; &#160;-0.49054669<br /> 4-center electron sharing index of&#160; &#160; &#160;6&#160; &#160; 22&#160; &#160; 10&#160; &#160; 11:&#160; &#160;-0.81549232<br /> 4-center electron sharing index of&#160; &#160; 22&#160; &#160; &#160;9&#160; &#160; 11&#160; &#160; 12:&#160; &#160;-0.14739340<br /> 4-center electron sharing index of&#160; &#160; &#160;9&#160; &#160; 10&#160; &#160; 12&#160; &#160; 13:&#160; &#160;-0.45451047<br /> 4-center electron sharing index of&#160; &#160; 10&#160; &#160; 11&#160; &#160; 13&#160; &#160; 14:&#160; &#160;-0.39040796<br /> 4-center electron sharing index of&#160; &#160; 11&#160; &#160; 12&#160; &#160; 14&#160; &#160; 15:&#160; &#160; 0.12690133<br /> 4-center electron sharing index of&#160; &#160; 12&#160; &#160; 13&#160; &#160; 15&#160; &#160; 16:&#160; &#160; 0.45539971<br /> 4-center electron sharing index of&#160; &#160; 13&#160; &#160; 14&#160; &#160; 16&#160; &#160; 24:&#160; &#160;-0.25926207<br /> 4-center electron sharing index of&#160; &#160; 14&#160; &#160; 15&#160; &#160; 24&#160; &#160; 19:&#160; &#160; 0.14457754<br /> 4-center electron sharing index of&#160; &#160; 15&#160; &#160; 16&#160; &#160; 19&#160; &#160; 20:&#160; &#160; 0.11225174<br /> 4-center electron sharing index of&#160; &#160; 16&#160; &#160; 24&#160; &#160; 20&#160; &#160; &#160;1:&#160; &#160; 0.17069799<br /> 4-center electron sharing index of&#160; &#160; 24&#160; &#160; 19&#160; &#160; &#160;1&#160; &#160; &#160;2:&#160; &#160;-0.06304604<br /> 4-center electron sharing index of&#160; &#160; 19&#160; &#160; 20&#160; &#160; &#160;2&#160; &#160; &#160;3:&#160; &#160;-0.17882162<br /> 4-center electron sharing index of&#160; &#160; 20&#160; &#160; &#160;1&#160; &#160; &#160;3&#160; &#160; &#160;4:&#160; &#160; 0.20749270</p><p> AV1245 times 1000 for the selected atoms is&#160; -94.86262021<br /> AVmin times 1000 for the selected atoms is&#160; &#160; 63.046041 (&#160; &#160;24&#160; &#160;19&#160; &#160; 1&#160; &#160; 2)</p>]]></description>
			<author><![CDATA[dummy@example.com (mkedwards)]]></author>
			<pubDate>Sat, 23 Nov 2024 07:28:44 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=4714#p4714</guid>
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			<title><![CDATA[Re: Multicenter Bond Index for aromatic macrocycles]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=4713#p4713</link>
			<description><![CDATA[<p>AV1245 is a great suggestion.&#160; Thank you!</p>]]></description>
			<author><![CDATA[dummy@example.com (mkedwards)]]></author>
			<pubDate>Sat, 23 Nov 2024 01:51:12 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=4713#p4713</guid>
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			<title><![CDATA[Re: Multicenter Bond Index for aromatic macrocycles]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=4712#p4712</link>
			<description><![CDATA[<p>For a large ring, please only use multi-center bond order (alternatively, use AV1245), do not use multicenter DI (only supports up to 10 atoms). Your Multiwfn version is new enough.</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Sat, 23 Nov 2024 00:30:30 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=4712#p4712</guid>
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			<title><![CDATA[Re: Multicenter Bond Index for aromatic macrocycles]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=4711#p4711</link>
			<description><![CDATA[<p>Maybe the command line version applies an artificial constraint?&#160; Or maybe I&#039;m using the wrong option?</p><p>I can calculate a multi-center bond order:</p><p>&#160; &#160; &#160; &#160; &#160; &#160; ================ Bond order analysis ===============<br /> -1 Define fragment 1 and 2 for options 1,3,4,7,8,10 (to be defined)<br /> 0 Return<br /> 1 Mayer bond order analysis<br /> 2 Multicenter bond order analysis<br /> -2 Multicenter bond order analysis in NAO basis<br /> 3 Wiberg bond order analysis in Lowdin orthogonalized basis<br /> 4 Mulliken bond order (Mulliken overlap population) analysis<br /> 5 Decompose Mulliken bond order between two atoms to orbital contributions<br /> 6 Orbital occupancy-perturbed Mayer bond order<br /> 7 Fuzzy bond order analysis (FBO)<br /> 8 Laplacian bond order (LBO)<br /> 9 Decompose Wiberg bond order in NAO basis as atomic orbital pair contribution<br /> 10 Intrinsic bond strength index (IBSI)<br /> 11 AV1245 index (approximate multicenter bond order for large rings) and AVmin<br /> 20 Bond order density (BOD) and natural adaptive orbital (NAdO) analyses<br />2<br /> Calculating PS matrix, please wait...<br /> Note: Because the PS matrix may be not symmetric, the result may be dependent of inputting order of atomic indices. Settings the iMCBOtype in settings.ini to 1 is recommended, in this case the results corresponding to forward and reverse inputting orders will be automatically averaged</p><p> Input atom indices, e.g. 3,4,7,8,10&#160; &#160;(number of centers is arbitrary)<br /> Note: The input order must be in consistency with atomic connectivity. You can also input e.g. 4-10 if the indices are contiguous<br /> Input -3/-4/-5/-6 will search all possible three/four/five/six-center bonds<br /> Input 0 can return to upper level menu<br />1,2,3,4,5,6,22,9,10,11,12,13,14,15,16,24,19,20<br /> The multicenter bond order:&#160; &#160; 0.1980697050<br /> The normalized multicenter bond order:&#160; &#160; 0.9139750416</p><br /><p>But I can&#039;t calculate a multi-center delocalization index:</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 /> 9 Calculate condensed linear response kernel (CLRK)<br /> 10 Calculate PLR (Para linear response index)<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 />11<br /> Note: The highest&#160; 2565 virtual orbitals will not be taken into account<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;100.0 %&#160; &#160; &#160;-<br /> Calculation took up&#160; &#160; &#160; 99 seconds wall clock time<br /> Error of AOM is&#160; &#160; 0.00280439<br /> Maximum diagonal deviation to 1:&#160; &#160; &#160;0.000345 at orbital&#160; &#160; 95<br /> Maximum nondiagonal deviation to 0:&#160; 0.000149 between orbitals&#160; &#160; 70&#160; &#160;112</p><p> Warning: The integration is not very accurate<br /> To improve accuracy, please try one or some of following treatments:<br /> (1) Enlarge &quot;radpot&quot; and &quot;sphpot&quot; in settings.ini<br /> (2) Set &quot;radcut&quot; in settings.ini to 0<br /> (3) Choose option -6 to change to much more expensive molecular grid<br /> (4) If diffuse functions were heavily employed, remove them</p><p> Input atom indices, e.g. 3,4,7,8,10&#160; &#160; (Up to 10 atoms)<br /> Input q can return to upper level menu<br />1,2,3,4,5,6,22,9,10,11,12,13,14,15,16,24,19,20<br /> Please wait...<br /> Multicenter DI:&#160; &#160; 0.0000000</p><p> Multicenter DI in normalized form:&#160; &#160; &#160;0.0000000</p>]]></description>
			<author><![CDATA[dummy@example.com (mkedwards)]]></author>
			<pubDate>Fri, 22 Nov 2024 23:11:27 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=4711#p4711</guid>
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			<title><![CDATA[Re: Multicenter Bond Index for aromatic macrocycles]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=4710#p4710</link>
			<description><![CDATA[<p>(base) MKE-Air:orca medwards$ multiwfn <br /> Warning: &quot;settings.ini&quot; was found neither in current folder nor in the path defined by &quot;Multiwfnpath&quot; environment variable. Now using default settings instead</p><p> Multiwfn -- A Multifunctional Wavefunction Analyzer<br /> Version 3.8(dev), update date: 2024-Nov-13</p>]]></description>
			<author><![CDATA[dummy@example.com (mkedwards)]]></author>
			<pubDate>Fri, 22 Nov 2024 23:05:12 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=4710#p4710</guid>
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			<title><![CDATA[Re: Multicenter Bond Index for aromatic macrocycles]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=4709#p4709</link>
			<description><![CDATA[<p>I&#039;m on the current dev version, I think; I installed it on MacOS through Homebrew (which builds from source using cmake).&#160; Is there a way to check the date on the source code?</p>]]></description>
			<author><![CDATA[dummy@example.com (mkedwards)]]></author>
			<pubDate>Fri, 22 Nov 2024 23:03:38 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=4709#p4709</guid>
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			<title><![CDATA[Re: Multicenter Bond Index for aromatic macrocycles]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=4708#p4708</link>
			<description><![CDATA[<p>Please do not use very old version. Due to my special algorithm for Multicenter Bond Index (see &quot;Appendix: The extremely efficient implementation of MCBO in Multiwfn&quot; in Section 3.11.2 of latest Multiwfn manual), current version of Multiwfn is able to calculate Multicenter Bond Index for arbitrarily large rings (even more than 100 atoms!)</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Fri, 22 Nov 2024 21:40:39 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=4708#p4708</guid>
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			<title><![CDATA[Multicenter Bond Index for aromatic macrocycles]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=4705#p4705</link>
			<description><![CDATA[<p>Thank you for Multiwfn!&#160; It&#039;s amazing!</p><p>I observe that there is an implementation of the Multicenter Bond Index, but it is limited to 10 atoms.&#160; Is there any way around this?&#160; I have an 18-atom macrocycle for which I would like to calculate MBI to verify aromaticity (in comparison to a related non-aromatic molecule).</p>]]></description>
			<author><![CDATA[dummy@example.com (mkedwards)]]></author>
			<pubDate>Fri, 22 Nov 2024 00:18:24 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=4705#p4705</guid>
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