[CP2K:2015] Re: TDDFPT excitation energy output

[Hanning Chen]

Hi, 福君,
  I "upgraded" the output level from "LOW" to "HIGH", but it turns out that
no oscillator strength was provided either in the output file. I am
wondering there might be a post-calculation tool to do it. Anyway, your
suggestion is very helpful, and I really appreciate your help.

Hanning







2009/4/19 李福君 <yon... at gmail.com>

> Hi,
>
> CP2K can control its output files, and the result can be with simple
> output, medium output or specific output. CP2K also has a key word
> (&MO_CUBES)that can produce molecular orbital cube files. But the orbital
> eigenvalues may not be provided directly.
> As this part of your output:
>
>  excited state :   1            1.868992
>
> means the first excited state, et al the lowest energy excitation, and the
> excited energy is 1.868992eV
>
> and this part:
>                   109 ->111             0.069        0.005
>                   108 ->111             0.235        0.060
>                   107 ->111             0.161        0.086
>                   106 ->111             0.095        0.095
>                   105 ->111             0.094        0.104
>                   102 ->111             0.052        0.110
>                    99 ->111             0.081        0.122
> mean s the first excited state mainly include these MO pairs transitions
> (such as the first line: from 109 ortbital to 111 orbital, and 0.069 ,0.005
> should be the weight and transition dipole respectively, I am not sure), and
> I haven't found oscillator strength in your provided output.  Maybe you can
> get the oscillator strength by change the print level to HIGH.
>
>
> 2009/4/19 Hanning Chen <chenh... at gmail.com>
>
>> Dear CP2K users,
>>     After a TDDFPT excitation energy calculation, I obtain the following
>> info from the output file. Can anyone who has TDDFPT experiences tell me how
>> to interpret the results? The two most important properties for me are the
>> HOMO-LUMO gap and the oscillator strength.
>>
>>    Thanks in advance.
>>
>> Hanning Chen
>>
>> Department of Chemistry
>> Northwester University
>> Evanston, IL 60208
>>
>>     96
>> 2.4553E-04
>>   KPP1 total charge density (r-space):
>> 0.0000000000
>>   KPP1 total charge density (g-space):
>> 0.0000000000
>>   KPP1 total charge density (r-space):
>> 0.0000000000
>>   KPP1 total charge density (g-space):
>> 0.0000000000
>>   KPP1 total charge density (r-space):
>> 0.0000000000
>>   KPP1 total charge density (g-space):
>> 0.0000000000
>>
>>    1.8689919
>> 1.1802E-04
>>    2.1549971
>> 1.6607E-04
>>    2.2936928
>> 1.9536E-04
>>
>>     99
>> 1.9536E-04
>>   Restarting
>>
>>
>>
>>   excited state :   1            1.868992
>>
>>                   109 ->111             0.069        0.005
>>                   108 ->111             0.235        0.060
>>                   107 ->111             0.161        0.086
>>                   106 ->111             0.095        0.095
>>                   105 ->111             0.094        0.104
>>                   102 ->111             0.052        0.110
>>                    99 ->111             0.081        0.122
>>
>> >>
>>
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