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		<title><![CDATA[Multiwfn forum / Questions regarding energy decomposition through extralink 608 by G16]]></title>
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		<lastBuildDate>Mon, 27 Feb 2023 16:37:58 +0000</lastBuildDate>
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			<title><![CDATA[Questions regarding energy decomposition through extralink 608 by G16]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=2985#p2985</link>
			<description><![CDATA[<p>Dear Tian,<br />I hope you are doing well and all is going best with you.</p><p>Please consider the below Gaussian route:</p><p>#P b3lyp/6-31g* Extralinks=L608</p><p>I also have included -5 5 (minus five-space-five) at the end of the molecular specification after a blank line. The part of output I am looking for is as follows:</p><p>ET=&#160; 138.677437 EV= -438.305045 EJ=&#160; 122.475098 EK=&#160; -18.233408 ENuc=&#160; &#160;56.268500</p><p> A=0 I=&#160; &#160;1 IExCor=&#160; 402 IRadAn=&#160; &#160; &#160; &#160;5 ScaHFX=&#160; 0.200000<br />&#160; &#160; &#160; &#160; &#160; &#160; ScaDFX=&#160; 0.800000&#160; 0.720000&#160; 1.000000&#160; 0.810000<br /> HFx=&#160; 0.000000&#160; 0.000000&#160; 1.000000&#160; 0.000000&#160; 0.000000<br /> DFx=&#160; 0.000000&#160; 0.000000&#160; 1.000000&#160; 0.000000&#160; 0.000000<br /> DFc=&#160; 0.000000&#160; 0.000000&#160; 1.000000&#160; 0.000000&#160; 0.000000<br />&#160; &#160; &#160; &#160; &#160; &#160; ENTVJ= -120.884010 Ex=&#160; -18.153704 Ec=&#160; &#160;-0.933250 ETotM2e= -258.7993810258&#160; ETot= -139.9709643500</p><p>If you kindly let me, I am going to ask some question as follows:</p><p>1- It is known that: Ex: Exchange term = EK * ScaHFX + DFT-Exchange * ScaDFX. Thus, one can write: DFT-Exchange energy=[Ex-(EK * ScaHFX)]/ScaDFX.<br />While the value of ScaHFX is characterized with only one number (here, 0.200000), several numbers (as, 0.800000&#160; 0.720000&#160; 1.000000&#160; 0.810000) are given for ScaDFX. Consequently, if one wants to compute value of DFT-Exchange energy based on the equation mentioned above, which of these numbers should be considered for ScaDFX?</p><p>2- The value of E_Tot (SCF energy), defined as ET + EV + EJ + Ex + Ec + ENuc which in this case is -139.9709643500 must be equal to the value of HF-energy which is always taken as the total electronic energy of the given system and, in this case is E(RB3LYP) =&#160; -139.970964347. Is my statement quite correct? Please be aware that I did perform another calculation using M06-2x/aug-cc-pVTZ level and include (-55 5) at the end of molecular specification but, surprisingly, a significant difference by ca. 2 kcal/mol was found between these two energy values! Could you please let me know the origin of such a difference?</p><p>3- What is the meaning of &quot;ETotM2e&quot; whose value in the current case is -258.7993810258?</p><br /><p>In advance, your kind attention is highly appreciated and please accept my deepest apology for taking your valuable time, my nice friend.</p><p>Yours sincerely,<br />Saeed</p>]]></description>
			<author><![CDATA[dummy@example.com (saeed_E)]]></author>
			<pubDate>Mon, 27 Feb 2023 16:37:58 +0000</pubDate>
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