[CP2K:2016] Re: TDDFPT excitation energy output
李福君
yon... at gmail.com
Mon Apr 20 09:38:59 UTC 2009
Hi,
The information in this address may be helpful to you :
http://groups.google.com/group/cp2k/browse_thread/thread/b67a428f7b8eada9?pli=1
It is a disscussion about the eigenvalues of molecular orbital, since the
eigenvalues are not provided directly, I think if you want to get energy gap
of HOMO and LUMO, you should try to calculate DOS. If you are a chinese, we
may talk in chinese in future, best wishes!
2009/4/20 Hanning Chen <chenh... at gmail.com>
> 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
>>>
>>>
>>>
>
> >
>
--
李福君
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