[CP2K:3810] TDDFPT unrestricted output reading

李福君 yon... at gmail.com
Fri May 4 06:58:06 CEST 2012


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
>
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-- 
李福君
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