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		<title><![CDATA[Multiwfn forum / Third-derivatives in Multiwfn code.]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=489</link>
		<description><![CDATA[The most recent posts in Third-derivatives in Multiwfn code..]]></description>
		<lastBuildDate>Wed, 05 May 2021 02:29:12 +0000</lastBuildDate>
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			<title><![CDATA[Re: Third-derivatives in Multiwfn code.]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=1755#p1755</link>
			<description><![CDATA[<p>ELF doesn&#039;t rely on third-order derivatives of electron density.</p><p>It is worth to note that Multiwfn is able to analytically calculate 3-order derivative tensor of orbital wavefunction, see &quot;subroutine orbderv&quot; in function.f90. Because electron density can be easily evaluated based on wavefunctions of occupied orbitals, realizing 3-order derivative of electron density in Multiwfn is straightforward.</p><p>In fact, in the &quot;subroutine calchessmat_lapl&quot; in function.f90, the 3-order derivative tensor of electron density (the array &quot;rhotens3&quot;) is just the intermediate quantity for evaluating gradient of Laplacian of electron density, you can directly extract out this part of code.</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Wed, 05 May 2021 02:29:12 +0000</pubDate>
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			<title><![CDATA[Third-derivatives in Multiwfn code.]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=1746#p1746</link>
			<description><![CDATA[<p>Dear Tian Lu, best regards.<br />We are interested in the computing of an electron localization function (LF) within the Multiwfn code. Such LF depends on&#160; Third-order derivatives of the density and also orbital basis. My question is how can I incorporate the calculation of these derivatives in a suitable way within the Multiwfn code?</p>]]></description>
			<author><![CDATA[dummy@example.com (Cguemade28)]]></author>
			<pubDate>Wed, 28 Apr 2021 17:27:06 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=1746#p1746</guid>
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