[CP2K-user] [CP2K:13598] Re: How to plot the TDDFPT results?

[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

On Mon, Jul 6, 2020 at 10:30 AM lin xiong <xiongl... at gmail.com> wrote:

> 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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