[CP2K:3811] TDDFPT unrestricted output reading

Hanning Chen chenh... at gmail.com
Fri May 4 07:19:38 CEST 2012


No, 0.707 is the absolute value of single-transition coefficient, and 0.5
and 1.0 are the summed probabilities.

         0.707**2 = 0.5

          0.5 + 0.707**2 = 1.0

Oscillator strength is missing in the implementation.

Hanning


On Thu, May 3, 2012 at 11:58 PM, 李福君 <yon... at gmail.com> wrote:

> Dear Stefan,
>
>        Do you kown how the system(a molecule I guess) you calculated like,
> singlet of triplet?  As a researcher in the field of calculation of
> nonlinear optics, I think 0.707 should be transition dipole moment and
> (0.500, 1.000) should be oscillator strength.
>        My answer may be as your reference.
>        Best regards!
>
>        Fujun Li
>
>
> 2012/5/3 StKolev <sko... at mnet.bg>
>
>> Dear cp2k users/developers
>>
>> I ran TDDFPT unrestricted calculations with CP2K and got the next
>> output (pasted only for ex state 1):
>>
>>  excited state :   1            4.855276
>>
>>  alpha:
>>                   20 -> 21             0.707        0.500
>>  beta:
>>                   20 -> 21             0.707        1.000
>>
>>
>> 4.855276 is the excitation energy in eV; alpha and beta are obviously
>> the orbitals.
>> But I do not know what the values 0.707, 0.500 and 1.000 mean and
>> could not find anywhere. May you help me?
>> How could I determine if the transition is snglet or triplet from the
>> output?
>>
>> Thanks in advance
>> Stefan Kolev
>>
>> --
>> You received this message because you are subscribed to the Google Groups
>> "cp2k" group.
>> To post to this group, send email to cp... at googlegroups.com.
>> To unsubscribe from this group, send email to
>> cp2k+uns... at googlegroups.com.
>> For more options, visit this group at
>> http://groups.google.com/group/cp2k?hl=en.
>>
>>
>
>
> --
> 李福君
>
>  --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To post to this group, send email to cp... at googlegroups.com.
> To unsubscribe from this group, send email to
> cp2k+uns... at googlegroups.com.
> For more options, visit this group at
> http://groups.google.com/group/cp2k?hl=en.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20120504/f0b8ce8b/attachment.html>


More information about the CP2K-user mailing list