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		<title><![CDATA[Multiwfn forum / Spin Density at the Nuclues – From which orbitals does it rise?]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=724</link>
		<description><![CDATA[The most recent posts in Spin Density at the Nuclues – From which orbitals does it rise?.]]></description>
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			<title><![CDATA[Re: Spin Density at the Nuclues – From which orbitals does it rise?]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=2767#p2767</link>
			<description><![CDATA[<p>I don&#039;t understand your meaning. Multiwfn outputs the data using scientific format with eight significant digits, it is adequately accurate even if the magnitude reaches 1E6.</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Thu, 06 Oct 2022 11:32:30 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=2767#p2767</guid>
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			<title><![CDATA[Re: Spin Density at the Nuclues – From which orbitals does it rise?]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=2766#p2766</link>
			<description><![CDATA[<p>Thank you for your fast answer. This helps a lot!! My strongest contributions start in the region of E+06. Is there a possibility to show more decimal digits? </p><br /><div class="quotebox"><cite>sobereva wrote:</cite><blockquote><div><p>This can be realized by Multiwfn. After booting up Multiwfn and load a wavefunction file, enter the following commands<br />1&#160; // Enter main function 1<br />d&#160; // Decompose real space function at a point to orbital contributions<br />[Input X,Y,Z of a nucleus]<br />1&#160; // Unit is Bohr (also you can choose 2 to select Angstrom)<br />5&#160; // Spin density<br />[Press ENTER button]&#160; // Contribution from 10 orbitals having largest contributions will be shown</p><p>Then you can see</p><div class="codebox"><pre><code>Contribution from orbital    20 (occ= 1.000000): -0.13833944E+03 a.u.
Contribution from orbital     1 (occ= 1.000000):  0.13820669E+03 a.u.
Contribution from orbital     2 (occ= 1.000000):  0.63424863E+01 a.u.
Contribution from orbital    21 (occ= 1.000000): -0.60051753E+01 a.u.
Contribution from orbital     6 (occ= 1.000000):  0.12114241E+01 a.u.
Contribution from orbital    23 (occ= 1.000000): -0.57635741E+00 a.u.
Contribution from orbital     5 (occ= 1.000000):  0.57405887E+00 a.u.
Contribution from orbital    22 (occ= 1.000000): -0.67708475E-35 a.u.
Contribution from orbital     4 (occ= 1.000000):  0.95628644E-65 a.u.
Contribution from orbital     3 (occ= 1.000000):  0.00000000E+00 a.u.
Sum of above values:  0.14136869E+01 a.u.
Exact value:  0.14136869E+01 a.u.</code></pre></div><p>The &quot;exact value&quot; is actual spin density at the given point, &quot;Sum of above values&quot; is sum of the printed terms.</p><p>Please also note that the index of beta orbitals is after that of alpha orbitals. After loading the file, you can see such as following information from screen</p><div class="codebox"><pre><code>Orbitals from      1 to    19 are alpha, from     1 to     6 are occupied
Orbitals from     20 to    38 are beta,  from    20 to    23 are occupied</code></pre></div><p>Therefore e.g. orbitals 20 and 21 are the first and second beta orbitals, respectively.</p></div></blockquote></div>]]></description>
			<author><![CDATA[dummy@example.com (phil.engel98)]]></author>
			<pubDate>Thu, 06 Oct 2022 11:21:03 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=2766#p2766</guid>
		</item>
		<item>
			<title><![CDATA[Re: Spin Density at the Nuclues – From which orbitals does it rise?]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=2763#p2763</link>
			<description><![CDATA[<p>This can be realized by Multiwfn. After booting up Multiwfn and load a wavefunction file, enter the following commands<br />1&#160; // Enter main function 1<br />d&#160; // Decompose real space function at a point to orbital contributions<br />[Input X,Y,Z of a nucleus]<br />1&#160; // Unit is Bohr (also you can choose 2 to select Angstrom)<br />5&#160; // Spin density<br />[Press ENTER button]&#160; // Contribution from 10 orbitals having largest contributions will be shown</p><p>Then you can see</p><div class="codebox"><pre><code>Contribution from orbital    20 (occ= 1.000000): -0.13833944E+03 a.u.
Contribution from orbital     1 (occ= 1.000000):  0.13820669E+03 a.u.
Contribution from orbital     2 (occ= 1.000000):  0.63424863E+01 a.u.
Contribution from orbital    21 (occ= 1.000000): -0.60051753E+01 a.u.
Contribution from orbital     6 (occ= 1.000000):  0.12114241E+01 a.u.
Contribution from orbital    23 (occ= 1.000000): -0.57635741E+00 a.u.
Contribution from orbital     5 (occ= 1.000000):  0.57405887E+00 a.u.
Contribution from orbital    22 (occ= 1.000000): -0.67708475E-35 a.u.
Contribution from orbital     4 (occ= 1.000000):  0.95628644E-65 a.u.
Contribution from orbital     3 (occ= 1.000000):  0.00000000E+00 a.u.
Sum of above values:  0.14136869E+01 a.u.
Exact value:  0.14136869E+01 a.u.</code></pre></div><p>The &quot;exact value&quot; is actual spin density at the given point, &quot;Sum of above values&quot; is sum of the printed terms.</p><p>Please also note that the index of beta orbitals is after that of alpha orbitals. After loading the file, you can see such as following information from screen</p><div class="codebox"><pre><code>Orbitals from      1 to    19 are alpha, from     1 to     6 are occupied
Orbitals from     20 to    38 are beta,  from    20 to    23 are occupied</code></pre></div><p>Therefore e.g. orbitals 20 and 21 are the first and second beta orbitals, respectively.</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Thu, 06 Oct 2022 08:00:33 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=2763#p2763</guid>
		</item>
		<item>
			<title><![CDATA[Spin Density at the Nuclues – From which orbitals does it rise?]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=2762#p2762</link>
			<description><![CDATA[<p>Multiwfn can print out the spin density at a nucles. Is it possible to find out from which orbitals the spin density at the nucleus rises?</p><p>Thanks for your help!<br />Best wishes<br />Philipp</p>]]></description>
			<author><![CDATA[dummy@example.com (phil.engel98)]]></author>
			<pubDate>Thu, 06 Oct 2022 06:32:44 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=2762#p2762</guid>
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