[CP2K-user] [CP2K:19912] TD-DFT coefficients meaning

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

Hi Prof. Hutter,

Thank you very much again for your clarification.

Best,
Mohammad.
On Thursday, February 15, 2024 at 3:45:39 AM UTC-5 Jürg Hutter wrote:

> Hi
>
> I was wrong, it is only the coefficient (not the square) that is printed.
>
> 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: Wednesday, February 14, 2024 7:31 PM
> To: cp2k
> Subject: Re: [CP2K:19906] TD-DFT coefficients meaning
>
> 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.
>
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