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		<title><![CDATA[Multiwfn forum / Electron density from wfn]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=400</link>
		<description><![CDATA[The most recent posts in Electron density from wfn.]]></description>
		<lastBuildDate>Thu, 01 Oct 2020 14:44:42 +0000</lastBuildDate>
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			<title><![CDATA[Re: Electron density from wfn]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=1388#p1388</link>
			<description><![CDATA[<p>Many thanks</p>]]></description>
			<author><![CDATA[dummy@example.com (pmcardle)]]></author>
			<pubDate>Thu, 01 Oct 2020 14:44:42 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=1388#p1388</guid>
		</item>
		<item>
			<title><![CDATA[Re: Electron density from wfn]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=1387#p1387</link>
			<description><![CDATA[<p>You can use .molden file generated by ORCA as input file of Multiwfn to plot electron density. In Multiwfn, .molden file plays identical role as .fch file of Gaussian. Please check beginning of Section 4 of Multiwfn manual on how to generate .molden file by ORCA.</p><p>If you enable RI technique in ORCA, the DFT calculation speed will be significantly faster than Gaussian. It worth to note that Multiwfn is able to easily generate input file of ORCA, namely loading a file into Multiwfn, and then inputting <em>oi</em>, then you can select a calculation level to generate corresponding ORCA input file containing well-suited keywords.</p><p>Note that ORCA doesn&#039;t support wB97XD but supports its successor, namely wB97X-D3. In ORCA, it is best to use def2-SVP instead of 6-31G**, because there is a built-in corresponding auxiliary basis set in ORCA.</p><p>Overall, I recommend you using below ORCA input file for realizing your present purpose.</p><div class="codebox"><pre class="vscroll"><code>! wB97X-D3 def2-SVP def2/J RIJCOSX noautostart miniprint nopop
%maxcore  1000
%pal nprocs   4 end
* xyz   0   1
S     -0.09869900    1.71298500   -0.12179500
O     -1.39721400    1.77749800   -0.71589700
O     -0.03593400   -2.04116900    4.37062200
O      0.53563000    2.92178000    0.32404700
N      0.90863500    1.06969100   -1.24145200
C     -0.14139000    0.60412700    1.23827400
C     -1.12393300   -0.35130300    1.33423900
C     -1.10577100   -1.26369100    2.36898600
C     -0.11108300   -1.20009300    3.31568100
C      0.87269900   -0.22660900    3.22619400
C      0.85230200    0.66647900    2.18581100
C      0.51199300   -0.05987300   -2.02410100
C     -0.38281700    0.10303900   -3.05843300
C     -0.71854800   -0.95871000   -3.84651700
C     -0.15123300   -2.19332700   -3.61222500
C      0.74954700   -2.36045400   -2.59060700
C      1.07583800   -1.30258900   -1.78434200
H     -0.66260900   -2.57033700    4.34322000
H      1.68653900    1.41556800   -1.36125300
H     -1.80285500   -0.38407500    0.69872400
H     -1.76370700   -1.91878100    2.42654400
H      1.54236500   -0.17914500    3.87047500
H      1.51372500    1.31786800    2.12141400
H     -0.75823100    0.93831600   -3.21974900
H     -1.32936300   -0.85071100   -4.53977600
H     -0.37966000   -2.91775600   -4.15232100
H      1.13791900   -3.19277500   -2.44374600
H      1.67268500   -1.41911300   -1.08219700
 *</code></pre></div><p>On my Intel 4-core notebook, the calculation finished within 2 minutes.</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Thu, 01 Oct 2020 13:00:34 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=1387#p1387</guid>
		</item>
		<item>
			<title><![CDATA[Electron density from wfn]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=1386#p1386</link>
			<description><![CDATA[<p>I am looking for an alternative to using Gaussian for generating Electron density plots</p><p>I have tried using Orca but I find it slow. My question is could Multiwfn be used for this purpose?.</p><p>The contents of a typical GJF that runs on G16W in about 5 minutes is below.</p><p>%nprocshared=&#160; 4<br />#WB97XD/6-31G** guess=core nosym density=current pop=esp cube=(cards,frozencore)</p><p> #hps1xxxx &#039;P 21 21&#160; &#160;fragm&#160; &#160;1</p><p> 0 1<br /> S&#160; &#160;-0.098699&#160; &#160; 1.712985&#160; &#160;-0.121795<br /> O&#160; &#160;-1.397214&#160; &#160; 1.777498&#160; &#160;-0.715897<br /> O&#160; &#160;-0.035934&#160; &#160;-2.041169&#160; &#160; 4.370622<br /> O&#160; &#160; 0.535630&#160; &#160; 2.921780&#160; &#160; 0.324047<br /> N&#160; &#160; 0.908635&#160; &#160; 1.069691&#160; &#160;-1.241452<br /> C&#160; &#160;-0.141390&#160; &#160; 0.604127&#160; &#160; 1.238274<br /> C&#160; &#160;-1.123933&#160; &#160;-0.351303&#160; &#160; 1.334239<br /> C&#160; &#160;-1.105771&#160; &#160;-1.263691&#160; &#160; 2.368986<br /> C&#160; &#160;-0.111083&#160; &#160;-1.200093&#160; &#160; 3.315681<br /> C&#160; &#160; 0.872699&#160; &#160;-0.226609&#160; &#160; 3.226194<br /> C&#160; &#160; 0.852302&#160; &#160; 0.666479&#160; &#160; 2.185811<br /> C&#160; &#160; 0.511993&#160; &#160;-0.059873&#160; &#160;-2.024101<br /> C&#160; &#160;-0.382817&#160; &#160; 0.103039&#160; &#160;-3.058433<br /> C&#160; &#160;-0.718548&#160; &#160;-0.958710&#160; &#160;-3.846517<br /> C&#160; &#160;-0.151233&#160; &#160;-2.193327&#160; &#160;-3.612225<br /> C&#160; &#160; 0.749547&#160; &#160;-2.360454&#160; &#160;-2.590607<br /> C&#160; &#160; 1.075838&#160; &#160;-1.302589&#160; &#160;-1.784342<br /> H&#160; &#160;-0.662609&#160; &#160;-2.570337&#160; &#160; 4.343220<br /> H&#160; &#160; 1.686539&#160; &#160; 1.415568&#160; &#160;-1.361253<br /> H&#160; &#160;-1.802855&#160; &#160;-0.384075&#160; &#160; 0.698724<br /> H&#160; &#160;-1.763707&#160; &#160;-1.918781&#160; &#160; 2.426544<br /> H&#160; &#160; 1.542365&#160; &#160;-0.179145&#160; &#160; 3.870475<br /> H&#160; &#160; 1.513725&#160; &#160; 1.317868&#160; &#160; 2.121414<br /> H&#160; &#160;-0.758231&#160; &#160; 0.938316&#160; &#160;-3.219749<br /> H&#160; &#160;-1.329363&#160; &#160;-0.850711&#160; &#160;-4.539776<br /> H&#160; &#160;-0.379660&#160; &#160;-2.917756&#160; &#160;-4.152321<br /> H&#160; &#160; 1.137919&#160; &#160;-3.192775&#160; &#160;-2.443746<br /> H&#160; &#160; 1.672685&#160; &#160;-1.419113&#160; &#160;-1.082197</p><p>c:\clp\doc\dens\hps1xxxxa.den<br />&#160; &#160; 0&#160; &#160;-4.760000&#160; &#160;-6.279999&#160; &#160;-7.080000<br />&#160; 120&#160; &#160; 0.080000&#160; &#160; 0.000000&#160; &#160; 0.000000<br />&#160; 160&#160; &#160; 0.000000&#160; &#160; 0.080000&#160; &#160; 0.000000<br />&#160; 180&#160; &#160; 0.000000&#160; &#160; 0.000000&#160; &#160; 0.080000</p>]]></description>
			<author><![CDATA[dummy@example.com (pmcardle)]]></author>
			<pubDate>Thu, 01 Oct 2020 11:23:22 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=1386#p1386</guid>
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