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		<title><![CDATA[Multiwfn forum / Generating natural orbitals for states solved by SF-TDDFT of ORCA]]></title>
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		<description><![CDATA[The most recent posts in Generating natural orbitals for states solved by SF-TDDFT of ORCA.]]></description>
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			<title><![CDATA[Generating natural orbitals for states solved by SF-TDDFT of ORCA]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=2446#p2446</link>
			<description><![CDATA[<p>Today a Multiwfn user asked me how to generate natural orbitals for ground state of spin-flip TDDFT (SF-TDDFT) calculation of ORCA, here I describe the steps. This feature is supported in Multiwfn since the version updated on 2022-Apr-21.</p><p>This is an example input file of SF-TDDFT of ORCA 5.0.3:</p><div class="codebox"><pre><code>! BHandHLYP def2-SVP
%tddft
SF TRUE
nroots 5
tprint 1E-8
end
* XYZ 0 3
C 0 0 0.1058
H 0 0.9910 -0.3174
H 0 -.9910 -.3174
*</code></pre></div><p>After calculation, it can be seen that the first state is ground state of SF-TDDFT</p><div class="codebox"><pre><code>---------------------
SF-TDA EXCITED STATES
---------------------

the weight of the individual excitations are printed if larger than 1.0e-08

(SPIN-FLIP GROUND STATE)
STATE  1:  E=   0.032744 au      0.891 eV     7186.4 cm**-1 &lt;S**2&gt; =   2.013446
     1a -&gt;   3b  :     0.005097 (c= -0.07139586)
     1a -&gt;   5b  :     0.000410 (c=  0.02024529)
...</code></pre></div><p>Assume that the resulting gbw file is CH2_m3.gbw, run the following command to convert it to CH2_m3.molden.input file, which contains reference state orbitals of the SF-TDDFT calculation:</p><div class="codebox"><pre><code>orca_2mkl CH2_m3 -molden</code></pre></div><p>Boot up Multiwfn and input<br />CH2_m3.molden.input<br />18&#160; // Electron excitation analysis<br />13&#160; // Generate natural orbitals of specific excited states<br />CH2_m3.out&#160; // Output file of the SF-TDDFT calculation<br />1&#160; // The first state will be processed (corresponding to the ground state solved by SF-TDDFT)</p><p>Now NO_0001.mwfn has been generated in current folder, which contains natural orbitals of SF-TDDFT ground state. If you hope to convert it to other popular formats, you can reboot Multiwfn, load it, and enter subfunction 2 of main function 100, it can then be convert to e.g. molden, wfn, wfx ... formats via corresponding options.</p><br /><p>Note that the natural orbitals generated in above way are alpha natural orbitals and beta natural orbitals, their occupancies are between 0 and 1, if you need spatial natural orbitals (i.e. spinless, occupancy is between 0 and 2), you can do following steps. Boot up Multiwfn and input<br />NO_0001.mwfn<br />100<br />2&#160; // Export file<br />7&#160; // Export to .fch file<br />[Press ENTER button]&#160; // Use default name</p><p>Now you have NO_0001.fch in current folder. Then boot up Multiwfn and input<br />NO_0001.fch<br />200<br />16&#160; // Generate natural orbitals based on the density matrix in .fch/.fchk file<br />SCF<br />1&#160; // Spatial natural orbitals<br />y<br />Now the generated new.mwfn file contains spatial natural orbitals of the SF-TDDFT ground state.</p>]]></description>
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			<pubDate>Wed, 20 Apr 2022 19:47:05 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=2446#p2446</guid>
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