<div dir="ltr"><div>Thank you very much, dear Dr. Hutter.</div><div>Sincerely,</div><div>Victor<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, May 16, 2022 at 2:03 PM Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi<br>
<br>
there is a new feature :<br>
FORCE_EVAL / PROPERTIES / TDDFPT / PRINT / NTO_ANALYSIS<br>
that implements this option.<br>
Use with care, this is very new and not well tested.<br>
<br>
regards<br>
<br>
Juerg Hutter<br>
<br>
________________________________________<br>
From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Victor Volkov <<a href="mailto:volkovskr@gmail.com" target="_blank">volkovskr@gmail.com</a>><br>
Sent: Monday, May 16, 2022 9:29 AM<br>
To: cp2k<br>
Subject: [CP2K:16983] natural transition orbitals<br>
<br>
Good day.<br>
Is it possible to ask CP2K, upon tddft,<br>
to write cube files in hole-particle basis<br>
according to<br>
DOI: 10.1098/rspa.1961.0175<br>
DOI: 10.1063/1.1558471<br>
Thank you.<br>
Victor<br>
<br>
<br>
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</blockquote></div>

<p></p>

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