Hi Prof. Hutter,<div><br /></div><div>Thank you very much for clarification. Yes, I meant the excitation amplitudes but in some cases I see negative amplitudes are present. Are they still square of the TDA excitation vector elements? Or just the amplitudes values themselves?<br /><br /></div><div>Best,</div><div>Mohammad.<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, February 14, 2024 at 3:53:25 AM UTC-5 Jürg Hutter wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>what "TD-DFT coefficients" are you referring to?
<br>If you are talking about the "Excitation amplitudes", these are
<br>the square of the TDA excitation vector elements in the
<br>canonical orbital basis. Printed are the largest elements only.
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of <a href data-email-masked rel="nofollow">mshakiba.k...@gmail.com</a> <<a href data-email-masked rel="nofollow">mshakiba.k...@gmail.com</a>>
<br>Sent: Tuesday, February 13, 2024 4:08 PM
<br>To: cp2k
<br>Subject: [CP2K:19897] TD-DFT coefficients meaning
<br>
<br>Dear CP2K developers,
<br>
<br>I wanted to ask about the meaning of the TD-DFT coefficients as printed in CP2K. Are those the coefficients of individual determinants or the coefficients somehow related to the spin-adapted functions (configuration state functions)?
<br>
<br>Thank you in advance.
<br>
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