[CP2K-user] excitation amplitude in TDDFPT

Fan Tian lesit... at gmail.com
Thu Jun 20 05:25:53 UTC 2019


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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