[CP2K-user] excitation amplitude in TDDFPT
Fan Tian
lesit... at gmail.com
Thu Jun 20 05:25:53 UTC 2019
Dear all,
I performed TDDFPT calculation in CP2K to generate the adsorption spectra
of a molecular. When i activated the TDDFPT module by the controls in
&PROPERITIES section, i can obtain the following printout which is useful
to the plot.
R-TDDFPT states of multiplicity 1
State Excitation Transition dipole (a.u.)
Oscillator
number energy (eV) x y z strength
(a.u.)
------------------------------------------------------------------------
TDDFPT| 1 1.23854 0.0001 0.0001 -0.0008
0.00000
TDDFPT| 2 1.32924 0.0014 0.0015 0.0074
0.00000
TDDFPT| 3 1.60705 -0.0015 0.0036 1.2125
0.05788
TDDFPT| 4 1.71778 0.0242 0.0312 0.0803
0.00034
TDDFPT| 5 1.72009 -0.0395 -0.0408 0.0618
0.00030
...........................................................................................................
Excitation analysis
State Occupied Virtual Excitation
number orbital orbital amplitude
---------------------------------------------------------
1
990 991 -0.997314
2
989 991 -0.996581
3
988 991 0.992140
4
990 992 0.991598
990 993 0.111758
990 994 -0.050726
5
...........................................................................
I would like to know what is the excitation amplitude? is it the same to
elecitation coefficient that can be used to derive the contribution of the
transition to the excitaion state?
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