<?xml version="1.0" encoding="utf-8"?>
<rss version="2.0" xmlns:atom="http://www.w3.org/2005/Atom">
	<channel>
		<atom:link href="http://sobereva.com/wfnbbs/extern.php?action=feed&amp;tid=1709&amp;type=rss" rel="self" type="application/rss+xml" />
		<title><![CDATA[Multiwfn forum / Electronic spatial extent with GAMESS EFP model]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=1709</link>
		<description><![CDATA[The most recent posts in Electronic spatial extent with GAMESS EFP model.]]></description>
		<lastBuildDate>Sat, 30 Aug 2025 00:52:40 +0000</lastBuildDate>
		<generator>FluxBB</generator>
		<item>
			<title><![CDATA[Re: Electronic spatial extent with GAMESS EFP model]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5259#p5259</link>
			<description><![CDATA[<p>Hello,</p><p>I have no experience in using the EFP feature in GAMESS. I suggest:<br />(1) Check if the wavefunction generated with EFP can be properly loaded into Multiwfn. Please check section &quot;6.5 Check sanity of wavefunction&quot; of Multiwfn manual.<br />(2) Plot electron density difference (EDD) between the wavefunction with and without the presence of EFP, and check if the EDD makes sense (i.e. properly reflecting the polarization effect caused by EFP). Please check Section 5.5 of Multiwfn manual on how to plot isosurface map of EDD.</p><p>If the above tests can be successfully passed, then you can normally perform other analyses on the wavefunction generated with EFP, including calculating electronic spatial extent.</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Sat, 30 Aug 2025 00:52:40 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=5259#p5259</guid>
		</item>
		<item>
			<title><![CDATA[Electronic spatial extent with GAMESS EFP model]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5258#p5258</link>
			<description><![CDATA[<p>Hello,</p><p>How is the electronic spatial extent computed when using GAMESS with the EFP model included? The values obtained with and without the EFP model seem very different using Multiwfn features, so I would like to understand how this is calculated and whether the difference makes sense. </p><p>I have included my input as a reference:</p><p> $contrl scftyp=rohf runtyp=ENERGY ICHARG=-1 MULT=2 $end&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; <br /> $GUESS GUESS=HCORE $end<br /> $system timlim=999999100 mwords=1500 $end<br /> $data<br /> point<br /> C1<br /> X&#160; &#160;0.0&#160; &#160; &#160; 0.00000&#160; &#160;0.00&#160; &#160; 0.0000000000<br /> S 1 <br /> 1&#160; &#160;1.60&#160; &#160; &#160; 1.0 <br /> S 1 <br /> 1&#160; &#160;0.54&#160; &#160; &#160; 1.0 <br /> S 1 <br /> 1&#160; &#160;0.18&#160; &#160; &#160; 1.0 <br /> S 1 <br /> 1&#160; &#160;0.06&#160; &#160; &#160; 1.0 <br /> S 1 <br /> 1&#160; &#160;0.02&#160; &#160; &#160; 1.0 <br /> S 1 <br /> 1&#160; &#160;0.007&#160; &#160; &#160;1.0 <br /> S 1 <br /> 1&#160; &#160;0.0025&#160; &#160; 1.0 <br /> P&#160; 1<br /> 1&#160; &#160;0.54&#160; &#160; &#160; 1.0 <br /> P&#160; 1<br /> 1&#160; &#160;0.18&#160; &#160; &#160; 1.0 <br /> P&#160; 1<br /> 1&#160; &#160;0.06&#160; &#160; &#160; 1.0 <br /> P&#160; 1<br /> 1&#160; &#160;0.02&#160; &#160; &#160; 1.0 <br /> P&#160; 1<br /> 1&#160; &#160;0.007&#160; &#160; &#160;1.0 </p><p> $end</p><p> $EFRAG<br />COORD=CART POSITION=OPTIMIZE <br /> FRAGNAME=H2ORHF !&#160; 1<br />O1&#160; 0.8194151&#160; 3.761265799&#160; 1.463524578<br />H2&#160; 1.25703299&#160; 3.576098096&#160; 0.608074709<br />H3&#160; 1.280316821&#160; 3.151610025&#160; 2.091123223<br /> FRAGNAME=H2ORHF ! 2 <br />O1&#160; 3.235309493&#160; 0.323789516&#160; 0.826027175<br />H2&#160; 2.287042643&#160; 0.245318854&#160; 0.545046148<br />H3&#160; 3.49739612&#160; -0.607746132&#160; 1.015819479<br /> FRAGNAME=H2ORHF !&#160; 3<br />O1&#160; 2.120318615&#160; 1.829099822&#160; 3.067825523<br />H2&#160; 2.716737776&#160; 1.429997077&#160; 2.403073423<br />H3&#160; 1.393682966&#160; 1.16456958&#160; 3.094789951<br /> FRAGNAME=H2ORHF !&#160; 4<br />O1&#160; 1.678625202&#160; 2.668205407&#160; -1.097398397<br />H2&#160; 1.313270863&#160; 1.8116964&#160; -0.7541709<br />H3&#160; 0.97946341&#160; 2.950928994&#160; -1.722548322<br /> FRAGNAME=H2ORHF !&#160; 5<br />O1&#160; 4.031544555&#160; 1.1824368&#160; -1.782829834<br />H2&#160; 3.329476315&#160; 1.864006148&#160; -1.759136145<br />H3&#160; 3.976510312&#160; 0.836686535&#160; -0.865085531<br /> FRAGNAME=H2ORHF !&#160; 6<br />O1&#160; -0.951816539&#160; 2.868496127&#160; -2.329524882<br />H2&#160; -1.073959051&#160; 2.769723797&#160; -1.362605656<br />H3&#160; -0.725286019&#160; 1.94939685&#160; -2.613578646<br /> FRAGNAME=H2ORHF !&#160; 7<br />O1&#160; 2.444206884&#160; -0.836139287&#160; -3.02613159<br />H2&#160; 3.054631981&#160; -0.161539045&#160; -2.645099687<br />H3&#160; 2.256873915&#160; -1.43762867&#160; -2.278819197<br /> FRAGNAME=H2ORHF !&#160; 8<br />O1&#160; -0.163312655&#160; 0.187848718&#160; -2.667647072<br />H2&#160; 0.754775342&#160; -0.071596002&#160; -2.937345617<br />H3&#160; -0.140401135&#160; 0.077193627&#160; -1.667876295<br /> FRAGNAME=H2ORHF !&#160; 9<br />O1&#160; -1.401793316&#160; 2.294204052&#160; 0.60887374<br />H2&#160; -0.932104766&#160; 1.425927566&#160; 0.407864754<br />H3&#160; -0.687430812&#160; 2.866389123&#160; 1.002229255<br /> FRAGNAME=H2ORHF !&#160; 10&#160; <br />O1&#160; 3.699576882&#160; -2.47709352&#160; 1.109367592<br />H2&#160; 3.131463416&#160; -2.685382029&#160; 1.871420207<br />H3&#160; 3.072805134&#160; -2.577208463&#160; 0.361498585<br /> FRAGNAME=H2ORHF !&#160; 11&#160; <br />O1&#160; -2.445224889&#160; 0.836599263&#160; 3.025611356<br />H2&#160; -3.055175811&#160; 0.161613278&#160; 2.644465732<br />H3&#160; -2.257656722&#160; 1.437882093&#160; 2.278218062<br /> FRAGNAME=H2ORHF !&#160; 12&#160; <br />O1&#160; 0.95210556&#160; -2.868100705&#160; 2.330332258<br />H2&#160; 1.074165811&#160; -2.769001232&#160; 1.363469437<br />H3&#160; 0.725794887&#160; -1.949092547&#160; 2.614729384<br /> FRAGNAME=H2ORHF !&#160; 13&#160; <br />O1&#160; 0.162391343&#160; -0.187435567&#160; 2.668727583<br />H2&#160; -0.755763142&#160; 0.072558403&#160; 2.937769271<br />H3&#160; 0.139998853&#160; -0.077701929&#160; 1.668796296<br /> FRAGNAME=H2ORHF !&#160; 14&#160; <br />O1&#160; -3.699591074&#160; 2.47636163&#160; -1.111380942<br />H2&#160; -3.13013588&#160; 2.684536198&#160; -1.872496966<br />H3&#160; -3.074228044&#160; 2.576788566&#160; -0.362486324<br /> FRAGNAME=H2ORHF !&#160; 15&#160; <br />O1&#160; 1.402520332&#160; -2.294147933&#160; -0.609652451<br />H2&#160; 0.932213602&#160; -1.426286264&#160; -0.407941841<br />H3&#160; 0.68812406&#160; -2.86721981&#160; -1.001742925<br /> FRAGNAME=H2ORHF !&#160; 16&#160; <br />O1&#160; -4.031865681&#160; -1.182964379&#160; 1.782579242<br />H2&#160; -3.329245916&#160; -1.86401444&#160; 1.758853929<br />H3&#160; -3.97703888&#160; -0.837156789&#160; 0.864855572<br /> FRAGNAME=H2ORHF !&#160; 17&#160; <br />O1&#160; -1.678116086&#160; -2.6672484&#160; 1.097288746<br />H2&#160; -1.312613874&#160; -1.810461014&#160; 0.754694558<br />H3&#160; -0.979443835&#160; -2.950249964&#160; 1.722833194<br /> FRAGNAME=H2ORHF !&#160; 18&#160; <br />O1&#160; -3.235616469&#160; -0.32432914&#160; -0.826347925<br />H2&#160; -2.287511055&#160; -0.245495298&#160; -0.544943741<br />H3&#160; -3.497831686&#160; 0.607048253&#160; -1.016662792<br /> FRAGNAME=H2ORHF !&#160; 19&#160; <br />O1&#160; -0.819056265&#160; -3.761496007&#160; -1.46199334<br />H2&#160; -1.257084495&#160; -3.574907723&#160; -0.607000601<br />H3&#160; -1.278522735&#160; -3.151485695&#160; -2.090262866<br /> FRAGNAME=H2ORHF !&#160; 20&#160; <br />O1&#160; -2.119810012&#160; -1.829436025&#160; -3.067565147<br />H2&#160; -2.715554922&#160; -1.430332226&#160; -2.402179383<br />H3&#160; -1.393276171&#160; -1.164793559&#160; -3.09513136<br /> $END</p>]]></description>
			<author><![CDATA[dummy@example.com (Ainosya)]]></author>
			<pubDate>Fri, 29 Aug 2025 20:24:50 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=5258#p5258</guid>
		</item>
	</channel>
</rss>
