[CP2K-user] How to plot the TDDFPT results?

[lin xiong]

Hi Shakiba,
     You may be able to intercept the two columns of energy and oscillator 
strength data, and then use a script to expand the data to plot spectrum.

在 2019年7月3日星期三 UTC+8下午7:43:21，Mohammad Shakiba写道：
>
> Hello everyone,
>
> I have done TDDFPT calculation and now I want to plot the results. I don't 
> know how to plot them so that I can obtain the UV-vis spectrum. Can you 
> give me a hint how to plot these results?  
>
> Thanks in advance.
>
> The output results are as follows:
>
>  R-TDDFPT states of multiplicity 1
>
>           State     Excitation      Transition dipole (a.u.)        
> Oscillator
>           number    energy (eV)       x         y         z       strength 
> (a.u.)
>          
> ------------------------------------------------------------------------
>  TDDFPT|       1        1.92237      0.0993   -0.1785   -0.1787        
> 0.00347
>  TDDFPT|       2        1.93374     -0.1232   -0.1089   -0.0648        
> 0.00148
>  TDDFPT|       3        1.94894      0.0260    0.3081   -0.1581        
> 0.00576
>  TDDFPT|       4        1.97889     -0.0359    0.4446    0.1197        
> 0.01034
>  TDDFPT|       5        1.99788      0.5138    0.0001    0.3221        
> 0.01800
>
>  Excitation analysis
>
>    State        Occupied         Virtual        Excitation
>    number        orbital         orbital        amplitude
>  ---------------------------------------------------------
>         1
>                   306             307             0.977252
>                   304             307             0.125801
>                   303             307            -0.102600
>                   305             307            -0.092826
>                   301             307             0.062641
>         2
>                   305             307             0.968597
>                   304             307             0.193138
>                   302             307             0.107166
>                   303             307            -0.063524
>                   306             307             0.061549
>         3
>                   304             307             0.933157
>                   303             307             0.254831
>                   305             307            -0.168240
>                   306             307            -0.112838
>                   301             307             0.098231
>                   302             307             0.065486
>         4
>                   303             307            -0.944904
>                   304             307             0.231175
>                   306             307            -0.128431
>                   302             307            -0.090392
>                   305             307            -0.089811
>                   299             307             0.068903
>                   301             307            -0.062611
>         5
>                   302             307             0.971280
>                   305             307            -0.099716
>                   301             307            -0.099289
>                   303             307            -0.088739
>                   298             307             0.080108
>                   304             307            -0.051388
>
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            
> -1887.836400070522359
>
>
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