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		<title><![CDATA[Multiwfn forum / Coulomb correlation in Multiwfn and Gaussian]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=1732</link>
		<description><![CDATA[The most recent posts in Coulomb correlation in Multiwfn and Gaussian.]]></description>
		<lastBuildDate>Sun, 28 Sep 2025 06:54:29 +0000</lastBuildDate>
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			<title><![CDATA[Re: Coulomb correlation in Multiwfn and Gaussian]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5343#p5343</link>
			<description><![CDATA[<p>Thank you! Now it perfectly works!</p>]]></description>
			<author><![CDATA[dummy@example.com (Fayzullin)]]></author>
			<pubDate>Sun, 28 Sep 2025 06:54:29 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=5343#p5343</guid>
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			<title><![CDATA[Re: Coulomb correlation in Multiwfn and Gaussian]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5342#p5342</link>
			<description><![CDATA[<p>Hello,</p><p>First, please note that Gaussian is unable to generate density matrix at CCSD(T) level, but ORCA and PSI4 can, please check Section &quot;4.A.8 Analyze wavefunction higher than CCSD level&quot; of Multiwfn manual on how to perform wavefunction analysis based on CCSD(T) density. The most accurate density that Gaussian can generate is CCSD.</p><p>Even though you have specified density=current and pop=no or noab, Gaussian doesn&#039;t write post-HF natural orbitals into .chk file. I suggest using out=wfn or out=wfx keyword, in this case the generated .wfn/wfx file directly contains post-HF natural orbitals. While if you hope to write natural orbitals into .fch file, please check the text in &quot;Generating .fch file&quot; part at the beginning of Chapter 4 of Multiwfn manual.</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Sat, 27 Sep 2025 20:13:05 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=5342#p5342</guid>
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		<item>
			<title><![CDATA[Coulomb correlation in Multiwfn and Gaussian]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=5340#p5340</link>
			<description><![CDATA[<p>Could you please clarify something for me?</p><p>When I open an fchk file in Multiwfn, the program indicates that the wavefunction is single-determinant, even though the calculation was performed in Gaussian using the keywords <br />“#p uccsd(full)/aug-cc-pvqz density=current pop=noab geom=connectivity” or <br />“#p ccsd(full)/aug-cc-pvqz density=current pop=no geom=connectivity”. <br />Does this mean that the effects of Coulomb correlation are not taken into account (occupancy of n-orbitals is not integer, N-representability (for 1-RDM) is satisfied)? </p><p>Furthermore, does it make any difference for Multiwfn whether “pop=no” or “pop=full” is specified when calculating properties that should reflect Coulomb correlation?</p><p>Thank you very much in advance for your response.</p>]]></description>
			<author><![CDATA[dummy@example.com (Fayzullin)]]></author>
			<pubDate>Sat, 27 Sep 2025 18:55:36 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=5340#p5340</guid>
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