[CP2K-user] [CP2K:19907] TD-DFT coefficients meaning

[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



On Wed, 14 Feb 2024 at 02:53, Jürg Hutter <hutter at chem.uzh.ch> 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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of
> mshakiba.k... at gmail.com <mshakiba.kerman.iran 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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