[CP2K-user] excitation amplitude in TDDFPT

[Matt W]

Roughly, yes. If it was CI, the square of the coefficients make up the 
many-body wavefunction. In TD-DFT it is analogous, but not formally the 
same but provides a guide as to which states contribute to a transition.

Matt 

On Thursday, June 20, 2019 at 6:25:53 AM UTC+1, Fan Tian wrote:
>
>
> Dear all, 
> I performed TDDFPT calculation in CP2K to generate the adsorption spectra 
> of a molecular. When i activated the TDDFPT module by the controls in 
> &PROPERITIES section, i can obtain the following printout which is useful 
> to the plot. 
>
>  R-TDDFPT states of multiplicity 1
>
>           State     Excitation      Transition dipole (a.u.)        
> Oscillator
>           number    energy (eV)       x         y         z       strength 
> (a.u.)
>          
> ------------------------------------------------------------------------
>  TDDFPT|       1        1.23854      0.0001    0.0001   -0.0008        
> 0.00000
>  TDDFPT|       2        1.32924      0.0014    0.0015    0.0074        
> 0.00000
>  TDDFPT|       3        1.60705     -0.0015    0.0036    1.2125        
> 0.05788
>  TDDFPT|       4        1.71778      0.0242    0.0312    0.0803        
> 0.00034
>  TDDFPT|       5        1.72009     -0.0395   -0.0408    0.0618        
> 0.00030
>
> ...........................................................................................................
>
>
> Excitation analysis
>
>    State        Occupied         Virtual        Excitation
>    number        orbital         orbital        amplitude
>  ---------------------------------------------------------
>         1
>                   990             991            -0.997314
>         2
>                   989             991            -0.996581
>         3
>                   988             991             0.992140
>         4
>                   990             992             0.991598
>                   990             993             0.111758
>                   990             994            -0.050726
>         5
> ...........................................................................
>
> I would like to know what is the excitation amplitude?  is it the same to 
> elecitation coefficient that can be used to derive the contribution of the 
> transition to the excitaion state?  
>
>
>
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