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		<title><![CDATA[Multiwfn forum / Unrealistic MEP analysis with GAMESS-US wfn files]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=694</link>
		<description><![CDATA[The most recent posts in Unrealistic MEP analysis with GAMESS-US wfn files.]]></description>
		<lastBuildDate>Fri, 29 Jul 2022 14:14:37 +0000</lastBuildDate>
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			<title><![CDATA[Re: Unrealistic MEP analysis with GAMESS-US wfn files]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=2603#p2603</link>
			<description><![CDATA[<p>Thanks for you time!</p><p>I&#039;ve corrected it and it worked.</p>]]></description>
			<author><![CDATA[dummy@example.com (Ossama)]]></author>
			<pubDate>Fri, 29 Jul 2022 14:14:37 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=2603#p2603</guid>
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			<title><![CDATA[Re: Unrealistic MEP analysis with GAMESS-US wfn files]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=2602#p2602</link>
			<description><![CDATA[<p>The .wfn information printed by GAMESS-US seems to be incorrect when ECP is used.</p><p>Please pay attention to this part of your file:</p><div class="codebox"><pre><code>  I    1    (CENTRE  1)  -8.79274757 -1.79272340  0.00000000  CHARGE = 53.0
  I    2    (CENTRE  2)  -6.32872640  2.73017867  0.00000000  CHARGE = 53.0</code></pre></div><p>When ECP is used, the value after CHARGE should be number of explicitly represented valence electrons rather than element index. Please manually modify it according to the ECP you used.</p><p>Gaussian doesn&#039;t have this problem.</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Fri, 29 Jul 2022 10:25:36 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=2602#p2602</guid>
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			<title><![CDATA[Unrealistic MEP analysis with GAMESS-US wfn files]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=2600#p2600</link>
			<description><![CDATA[<p>Hello!<br />I am performing a &quot;quantitative analysis of molecular surface&quot; for some molecules like, for example, F2, Cl2, Br2, I2. <br />I use GAMESS software where I take the last section of .dat files that begins with &quot;----- TOP OF INPUT FILE FOR BADER&#039;S AIMPAC PROGRAM -----&quot; and create my own wfn files. </p><p>My problem occurs when I use effective core potentials for relatively large atoms like Br and I. In this case I get unreasonable results where all the molecular surface has a positive electrostatic potential value. </p><p>I get the effective core potentials from the basis-set exchange site: <a href="https://www.basissetexchange.org/" rel="nofollow">https://www.basissetexchange.org/</a>. When I was working with Gaussian09, it was okay and the results were sound, but this is the first time where I use GAMESS with explicit basis sets. </p><p>For instance, for iodine (I2), I get these results from Multiwfn 3.7 (GAMESS input and output files are attached at the end of the post):</p><br /><p> Volume:&#160; &#160;710.01669 Bohr^3&#160; ( 105.21364 Angstrom^3)<br /> Estimated density according to mass and volume (M/V):&#160; &#160; 4.0058 g/cm^3<br /> Minimal value:&#160; &#160;5880.60843 kcal/mol&#160; &#160;Maximal value:&#160; &#160;7195.40597 kcal/mol<br /> Overall surface area:&#160; &#160; &#160; &#160; &#160;407.16839 Bohr^2&#160; ( 114.01878 Angstrom^2)<br /> Positive surface area:&#160; &#160; &#160; &#160; 407.16839 Bohr^2&#160; ( 114.01878 Angstrom^2)<br /> Negative surface area:&#160; &#160; &#160; &#160; &#160; 0.00000 Bohr^2&#160; (&#160; &#160;0.00000 Angstrom^2)<br /> Overall average value:&#160; &#160; 9.99750281 a.u. (&#160; &#160;6273.53299 kcal/mol)<br /> Positive average value:&#160; &#160;9.99750281 a.u. (&#160; &#160;6273.53299 kcal/mol)<br /> Negative average value:&#160; &#160; &#160; &#160; &#160; NaN a.u. (&#160; &#160; &#160; &#160; &#160; NaN kcal/mol)<br /> Overall variance (sigma^2_tot):&#160; 0.43247968 a.u.^2 (170297.00593 (kcal/mol)^2)<br /> Positive variance:&#160; &#160; &#160; &#160; 0.43247968 a.u.^2 ( 170297.00593 (kcal/mol)^2)<br /> Negative variance:&#160; &#160; &#160; &#160; 0.00000000 a.u.^2 (&#160; &#160; &#160; 0.00000 (kcal/mol)^2)<br /> Balance of charges (nu):&#160; &#160;0.00000000<br /> Product of sigma^2_tot and nu:&#160; &#160;0.00000000 a.u.^2 (&#160; &#160; 0.00000 (kcal/mol)^2)<br /> Internal charge separation (Pi):&#160; &#160;0.55515652 a.u. (&#160; &#160; 348.36627 kcal/mol)<br /> Molecular polarity index: 272.04588592 eV (&#160; &#160;6273.53299 kcal/mol)<br /> Nonpolar surface area (|ESP| &lt;= 10 kcal/mol):&#160; &#160; &#160; 0.00 Angstrom^2&#160; (&#160; 0.00 %)<br /> Polar surface area (|ESP| &gt; 10 kcal/mol):&#160; &#160; &#160; &#160; 114.02 Angstrom^2&#160; (100.00 %)</p><br /><br /><br /><p>The GAMESS input and output (extracted wfn file) are attached to these links:</p><br /><p><a href="http://sobereva.com/wfnbbs/uploads/f4103f1eec31a2733e74ac56ad8ace6c.txt" rel="nofollow">I2-input.txt</a></p><p><a href="http://sobereva.com/wfnbbs/uploads/cf93f42638978d57a79b493a790f3106.wfn" rel="nofollow">I2.wfn</a></p>]]></description>
			<author><![CDATA[dummy@example.com (Ossama)]]></author>
			<pubDate>Fri, 29 Jul 2022 07:39:06 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=2600#p2600</guid>
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