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		<title><![CDATA[Multiwfn forum / Electron density cube file from UHF Molden file for alpha spin only?]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=737</link>
		<description><![CDATA[The most recent posts in Electron density cube file from UHF Molden file for alpha spin only?.]]></description>
		<lastBuildDate>Fri, 11 Nov 2022 15:21:19 +0000</lastBuildDate>
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			<title><![CDATA[Re: Electron density cube file from UHF Molden file for alpha spin only?]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=2821#p2821</link>
			<description><![CDATA[<p>I forgot to say, there is an even easier way without manually modifying orbital occupancy.</p><p>As you can see from Section 2.7 of Multiwfn manual, user-defined functions 1 and 2 correspond to alpha and beta densities, respectively. Therefore, assume that you want to generate cube of alpha density, you just need to set &quot;iuserfunc&quot; in settings.ini to 1. After booting up Multiwfn and load wavefunction file, enter main function 5. Then when Multiwfn asks you to choose the real space function, select &quot;100 User-defined function&quot;, then alpha density will be calculated, and you can export cube file in post-process menu.</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Fri, 11 Nov 2022 15:21:19 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=2821#p2821</guid>
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			<title><![CDATA[Re: Electron density cube file from UHF Molden file for alpha spin only?]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=2819#p2819</link>
			<description><![CDATA[<p>Dear Steve Coy,</p><p>It is quite easy. Subfunction 26 of main function 6 can manually modify occupation numbers of various orbitals. In this function, input indices of beta orbitals first, and then input 0 to set their occupancy to zero, then return to main menu. After that, if you calculate electron density as usual, then the result will correspond to alpha density only. Main function 5 can compute grid data of a selected real space function and export a cube file.</p><p>Note that the index ranges of alpha and beta orbitals are automatically shown on screen after loading an unrestrricted wavefunction.</p><p>Best regards,</p><p>Tian</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Thu, 10 Nov 2022 01:24:12 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=2819#p2819</guid>
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			<title><![CDATA[Electron density cube file from UHF Molden file for alpha spin only?]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=2814#p2814</link>
			<description><![CDATA[<p>Dear Tian Lu,<br />Can Multiwfn generate a cube file from alpha spins only (or beta spins only) from a UHF molden file?<br />I&#039;ve been using orbkit to do that, but Multiwfn has a lot of advantage!<br />Thanks very much,<br />Steve Coy</p>]]></description>
			<author><![CDATA[dummy@example.com (SCmwfnQ)]]></author>
			<pubDate>Mon, 07 Nov 2022 16:02:38 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=2814#p2814</guid>
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