[CP2K:2014] TDDFPT excitation energy output

[李福君]

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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