How to plot the TDDFPT results?

[Mohammad Shakiba]

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

[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：

[Mario van Rooij]

Dear Shakiba,

The excitation energies are the spectrum already, but you have only calculated a few. 

Laser spectroscopy: basic concepts and instrumentation by Demtroder page 62-66 gives an explanation of how the spectrum is broadened.  You can use the dipole moment to calculate radiative rate which leads to the natural uncertainty in the absorption energy.

There are also people that use standard 0.2 eV widening like in this paper: Optical gaps in pristine and heavily doped silicon nanocrystals: DFT versus quantum Monte Carlo benchmarks.

Mario

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