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		<title><![CDATA[Multiwfn forum / Calculate atomic radius via Multiwfn]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=379</link>
		<description><![CDATA[The most recent posts in Calculate atomic radius via Multiwfn.]]></description>
		<lastBuildDate>Sat, 08 Aug 2020 01:50:50 +0000</lastBuildDate>
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			<title><![CDATA[Calculate atomic radius via Multiwfn]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=1302#p1302</link>
			<description><![CDATA[<p>Today I noticed a question on ResearchGate, a people asked how to calculate vdW radius for silver: <a href="https://www.researchgate.net/post/How_to_calculate_van_der_Waals_radius_theoretically" rel="nofollow">https://www.researchgate.net/post/How_t … oretically</a></p><p>My reply is pasted below, which may be also useful for other Multiwfn users.</p><div class="quotebox"><blockquote><div><p>According to the Bader&#039;s definition, vdW radius can be defined as distance between nucleus and a point on the isosurface of rho=0.001. Based on this definition, you can use Multiwfn (<a href="http://sobereva.com/multiwfn" rel="nofollow">http://sobereva.com/multiwfn</a>) to calculate atomic radius easily.</p><p>As an example, we calculate radius for Ar, the needed wavefunction file has already been provided in Multiwfn package. Boot up Multiwfn and input below commands</p><p>examples\atomwfn\Ar.wfn<br />12<br />6<br />10<br />1<br />You will see:<br />The farthest distance to the point: 3.735141 Bohr ( 1.976552 Angstrom)</p><p>That means the vdW radius can be regarded as 1.976 Angstrom.</p><p>For silver and its ion, you can use such as Gaussian to generate .fch/wfn/wfx file, which can be used as input file for above analysis to derive their radii.</p></div></blockquote></div>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Sat, 08 Aug 2020 01:50:50 +0000</pubDate>
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