[CP2K-user] [CP2K:19906] TD-DFT coefficients meaning

[mshakiba.k...@gmail.com]

Hi Prof. Hutter,

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?

Best,
Mohammad.

On Wednesday, February 14, 2024 at 3:53:25 AM UTC-5 Jürg Hutter wrote:

> Hi
>
> what "TD-DFT coefficients" are you referring to?
> If you are talking about the "Excitation amplitudes", these are
> the square of the TDA excitation vector elements in the
> canonical orbital basis. Printed are the largest elements only.
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> mshakiba.k... at gmail.com <mshakiba.k... at gmail.com>
> Sent: Tuesday, February 13, 2024 4:08 PM
> To: cp2k
> Subject: [CP2K:19897] TD-DFT coefficients meaning
>
> Dear CP2K developers,
>
> 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)?
>
> Thank you in advance.
>
> --
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp2k+uns... at googlegroups.com<mailto:cp2k+uns... at googlegroups.com
> >.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/dcbea5ed-4047-410a-9859-a8a29c15854an%40googlegroups.com
> <
> https://groups.google.com/d/msgid/cp2k/dcbea5ed-4047-410a-9859-a8a29c15854an%40googlegroups.com?utm_medium=email&utm_source=footer
> >.
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/bff33cce-cb0e-40d2-93a4-cdd37ce0860bn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240214/fc9993aa/attachment-0001.htm>