<?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=30&amp;type=rss" rel="self" type="application/rss+xml" />
		<title><![CDATA[Multiwfn forum / Square an orbital and subtract it from another squared orbital]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=30</link>
		<description><![CDATA[The most recent posts in Square an orbital and subtract it from another squared orbital.]]></description>
		<lastBuildDate>Wed, 14 Feb 2018 18:23:23 +0000</lastBuildDate>
		<generator>FluxBB</generator>
		<item>
			<title><![CDATA[Square an orbital and subtract it from another squared orbital]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=80#p80</link>
			<description><![CDATA[<p>These days in ORCA forum a people asked how to obtain grid data corresponding to &quot;Square an orbital and subtract it from another squared orbital&quot;, considering this question is also interesting for other Multiwfn users, I copy my response to here:</p><div class="quotebox"><blockquote><div><p>For example, you want to calculate cube file of MO(26)^2-MO(25)^2, boot up Multiwfn and input below commands<br />test.molden<br />200<br />3 // Export cube file containing orbital wavefunction<br />25,26 // The two orbitals needed later<br />2 // Medium quality grid<br />1 // Export grid data<br />Now you have orb000025.cub and orb000026.cub in current folder.</p><p>Reboot Multiwfn and input<br />orb000026.cub<br />13 // Process Grid data<br />11 // Grid data calculation<br />11 // A^2-B^2=C operation<br />orb000025.cub<br />Now, the grid data in memory corresponds to MO(26)^2-MO(25)^2, you can then use option -2 to visualize it, or use option 0 to export it as .cub file.</p></div></blockquote></div>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Wed, 14 Feb 2018 18:23:23 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=80#p80</guid>
		</item>
	</channel>
</rss>
