<div dir="auto"><div>Dear Matthias,</div><div dir="auto">Thank you for your response. I use OT which is why I didn't try ADDED_MOS. <br>Best,</div><div dir="auto">Lili</div><div dir="auto"><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Tue, Feb 15, 2022, 5:29 AM Krack Matthias (PSI) <<a href="mailto:matthias.krack@psi.ch">matthias.krack@psi.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div lang="EN-US" link="blue" vlink="purple">
<div class="m_-5024185809429779430WordSection1">
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Hi Lili<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Did you try already the
<a href="https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html#ADDED_MOS" target="_blank" rel="noreferrer">
ADDED_MOS</a> keyword? The latest cp2k release version 9.1 supports -1 for the calculation of all available MOs. Note that ADDED_MOS requires diagonalization, i.e. it does not work with OT.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">HTH<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Matthias<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
<div style="border:none;border-left:solid blue 1.5pt;padding:0in 0in 0in 4.0pt">
<div>
<div style="border:none;border-top:solid #e1e1e1 1.0pt;padding:3.0pt 0in 0in 0in">
<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> <a href="mailto:cp2k@googlegroups.com" target="_blank" rel="noreferrer">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank" rel="noreferrer">cp2k@googlegroups.com</a>>
<b>On Behalf Of </b>Leili Rassouli<br>
<b>Sent:</b> Monday, February 14, 2022 6:31 PM<br>
<b>To:</b> cp2k <<a href="mailto:cp2k@googlegroups.com" target="_blank" rel="noreferrer">cp2k@googlegroups.com</a>><br>
<b>Subject:</b> [CP2K:16591] molden file with the information of unoccupied orbitals<u></u><u></u></span></p>
</div>
</div>
<p class="MsoNormal"><u></u> <u></u></p>
<div>
<p class="MsoNormal">Dear CP2K community,<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal">I want to print the information of unoccupied molecular orbitals into a .molden file. <u></u><u></u></p>
</div>
<div>
<p class="MsoNormal">I couldn't find any function to specify NLUMO in FORCE_EVAL / DFT / PRINT / MO_MOLDEN section. The printed .molden file just provides the information of occupied orbitals.<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal">In the / FORCE_EVAL / DFT / PRINT / MO section, I can specify the desired MO_INDEX_RANGE to be printed in .MOLog file. Is there any way to print this information (for all occupied and unoccupied orbitals) in a .molden file?<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal">I really appreciate your help,<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal">Best regards,<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal">Lili Rassouli<u></u><u></u></p>
</div>
<p class="MsoNormal">-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to
<a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank" rel="noreferrer">cp2k+unsubscribe@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/669df8d7-f43e-41fb-8ea6-f79c89d7faadn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="noreferrer">
https://groups.google.com/d/msgid/cp2k/669df8d7-f43e-41fb-8ea6-f79c89d7faadn%40googlegroups.com</a>.<u></u><u></u></p>
</div>
</div>
</div>
<p></p>
-- <br>
You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br>
To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/bMUjMPlDzbo/unsubscribe" target="_blank" rel="noreferrer">https://groups.google.com/d/topic/cp2k/bMUjMPlDzbo/unsubscribe</a>.<br>
To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank" rel="noreferrer">cp2k+unsubscribe@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/1a910d5c879c4835a8f0c25827a421b4%40psi.ch?utm_medium=email&utm_source=footer" target="_blank" rel="noreferrer">https://groups.google.com/d/msgid/cp2k/1a910d5c879c4835a8f0c25827a421b4%40psi.ch</a>.<br>
</blockquote></div></div></div>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CACKPRfmQxLgm9S%3D2zOF4BgP299gtG-9UCHC3JdiT9gcJXP677Q%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CACKPRfmQxLgm9S%3D2zOF4BgP299gtG-9UCHC3JdiT9gcJXP677Q%40mail.gmail.com</a>.<br />