[CP2K-user] [CP2K:19908] TD-DFT coefficients meaning

[Jürg Hutter]

Hi

I was wrong, it is only the coefficient (not the square) that is printed.

regards
JH

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From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of mshakiba.k... at gmail.com <mshakiba.kerman.iran 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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