TD-DFT coefficients meaning

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

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.

[Jürg Hutter]

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...@googlegroups.com <cp...@googlegroups.com> on behalf of mshakiba.k...@gmail.com <mshakiba.k...@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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[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.

[Quadri Olakunle Adewuyi]

Dear CP2K developers, 

I hope this email finds you well, I have been trying to running GEO-OPT for a preysller anion system using DFT_U PLUS.  I keep getting errors.

I tried both MULLIKEN and MULLIKEN Charge method I was getting the following error messages 

*** WARNING in dft_plus_u.F:1468 :: DFT+U energy contibution is negative ***

 *** possibly due to unphysical Mulliken charges!                         ***

    24 OT DIIS     0.80E-01   15.4     3.76939474    -70383.5344358301 -4.05E+04

 *** WARNING in dft_plus_u.F:1468 :: DFT+U energy contibution is negative ***

 *** possibly due to unphysical Mulliken charges!                         *** 

l also tried LOWDIN method, Lowdin method runs smoothly but also gave errors below

*** WARNING in dft_plus_u.F:791 ::  This is an experimental version of the ***

 ***forces calculation for the DFT+U method LOWDIN***

     

Please guide me, I am a newbie in using cp2k.

Thank you in advance

Regards

Quadri

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[Jürg Hutter]

Hi

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

regards
JH

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of mshakiba.k...@gmail.com <mshakiba.k...@gmail.com>

Sent: Wednesday, February 14, 2024 7:31 PM
To: cp2k
Subject: Re: [CP2K:19906] TD-DFT coefficients meaning

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/bff33cce-cb0e-40d2-93a4-cdd37ce0860bn%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/bff33cce-cb0e-40d2-93a4-cdd37ce0860bn%40googlegroups.com?utm_medium=email&utm_source=footer>.

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

Hi Prof. Hutter,

Thank you very much again for your clarification.

Best,

Mohammad.