<div dir="ltr"><div class="gmail_default" style="font-family:times new roman,serif">Dear Peter,<br><br></div><div class="gmail_default" style="font-family:times new roman,serif">I am not sure which localization method you are using. We usually use Pipek-Mezey method tolocalize the orbitals. You are right, it dumps only the occupied orbitals to the molden file whcih is default. To visualize the virtual orbitals through molden, you have to mention the number of orbitals in the localization section of the input file. For example, in the case of nitric oxide (NO), the localization section should be<br><br>{locali,pipek<br>occ,10<br>core,2<br>}<br><br></div><div class="gmail_default" style="font-family:times new roman,serif">Hope it helps<br><br></div><div class="gmail_default" style="font-family:times new roman,serif">Mahesh<br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Aug 26, 2016 at 3:30 PM, <span dir="ltr"><<a href="mailto:molpro-user-request@molpro.net" target="_blank">molpro-user-request@molpro.net</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send Molpro-user mailing list submissions to<br>
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1. Molden plot/dump of all localized orbitals (Peter Burger)<br>
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Message: 1<br>
Date: Thu, 25 Aug 2016 14:47:45 +0200<br>
From: Peter Burger <<a href="mailto:burger@chemie.uni-hamburg.de">burger@chemie.uni-hamburg.de</a>><br>
To: <a href="mailto:molpro-user@molpro.net">molpro-user@molpro.net</a><br>
Subject: [molpro-user] Molden plot/dump of all localized orbitals<br>
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Hello,<br>
<br>
I habe localized orbitals including those which are not occupied. I then<br>
tried to inspect them visually from a molden file.<br>
It seems though, however, that Molden dumps only the occupied orbitals,<br>
is there a way to overcome this?<br>
<br>
Many thx in advance<br>
<br>
Peter<br>
<br>
--<br>
Univ.-Prof. Dr. Peter Burger<br>
Institut fuer Anorganische und Angewandte Chemie<br>
Universitaet Hamburg<br>
Martin-Luther-King-Platz 6<br>
D-20146 Hamburg<br>
Tel.:+49 040 42838 3662<br>
FAX 6097<br>
email: <a href="mailto:burger@chemie.uni-hamburg.de">burger@chemie.uni-hamburg.de</a><br>
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</blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div style="text-align:left"><br><br>Mahesh Gudem<br>IISER, Pune<br><br><br><br><font size="2"><i style="color:rgb(255,255,0);font-family:times new roman,serif"><b><span style="color:rgb(0,102,0)"><span style="color:rgb(204,51,204)">"</span>NEVER JUDGE A BOOK BY ITS COVER</span><span style="color:rgb(204,51,204)">"</span></b></i></font><br></div></div></div>
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