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		<title><![CDATA[Multiwfn forum / Help!! New in Multiwfn Software]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=1886</link>
		<description><![CDATA[The most recent posts in Help!! New in Multiwfn Software.]]></description>
		<lastBuildDate>Sat, 10 Oct 2026 04:51:11 +0000</lastBuildDate>
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			<title><![CDATA[Re: Help!! New in Multiwfn Software]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5856#p5856</link>
			<description><![CDATA[<p>You should first learn basic knowledge about using most popular quantum chemistry codes (suitable for isolated molecules and clusters), such as Gaussian and ORCA; or using the very popular first-principes code CP2K (suitable for periodic systems). To perform wavefunction analysis by Multiwfn, you need to use these computational codes to generate wavefunction file first, please check beginning part of Chapter 4 of Multiwfn manual, where the way of preparing wavefunction files is described.</p><p>Then, you can use proper functions of Multiwfn to study these real space functions. There is no unique way to study them, for example, you can plot them as a curve/plane/isosurface map, perform topology or basin analysis on them. If you focus on topology properties, I think you should first check examples in Section 4.2 of manual, where I provided many examples of using the topology analysis module of Multiwfn.</p><p>The Multiwfn manual is extremely detailed, you can find very rich information (introduction of theoretical backgrounds, usage of different functions, practical examples and hints) from it.</p>]]></description>
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			<pubDate>Sat, 10 Oct 2026 04:51:11 +0000</pubDate>
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			<title><![CDATA[Help!! New in Multiwfn Software]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5855#p5855</link>
			<description><![CDATA[<p>Hello, I am new to Multiwfn and need some guidance with QTAIM analysis of strongly correlated systems. I am familiar with the XD software, but I would like to learn the complete workflow in Multiwfn, including wavefunction preparation, calculations, and interpretation of the results. My main interests are electron delocalization and ELF calculations, along with electron density (ED), Laplacian of electron density (Laplacian), and other relevant topological properties for comparison with XD results. I would appreciate detailed guidance on the methodology, required input files, computational settings, and interpretation of the results. Any help or references would be greatly appreciated. Thank you!</p>]]></description>
			<author><![CDATA[dummy@example.com (anaghaghosh)]]></author>
			<pubDate>Fri, 09 Oct 2026 21:42:51 +0000</pubDate>
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