[DFTB-Plus-User] "EnergyWindow" settings for "Casida Excited State Calculations"

[Chencheng Fan]

Dear DFTB+ developers and users,

I wanted to use “EnergyWindow = 12.4” to include all Excitations whose energy below 12.4eV. I tried on Benezene and found that I have to set NrOfExcitations, for example which equals to 15 temporarily. Then, I always get a result of 15 excited states where the energy for the last transition is 8.444eV. So I can’t include the other transitions below 12.4eV. Could you please help me to figure out where is the problem? Thank you very much in advance.

Best regards
Chencheng

Below are the output files and input files. 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
“EXC.DAT”:
     w [eV]       Osc.Str.         Transition         Weight      KS [eV]    Sym.

 ================================================================================

      5.349        0.00000000        14   ->    16        0.705       5.349      S
      5.726        0.00000000        15   ->    16        0.705       5.349      S
      6.342        0.00000007        13   ->    16        1.000       6.342      S
      6.342        0.00000006        12   ->    16        1.000       6.342      S
      6.342        0.00000007        13   ->    17        1.000       6.342      S
      6.342        0.00000005        12   ->    17        1.000       6.342      S
      6.841        0.43722191        15   ->    17        0.707       5.349      S
      6.841        0.43723472        14   ->    17        0.707       5.349      S
      7.680        0.00000005        10   ->    16        1.000       7.680      S
      7.680        0.00000011         9   ->    16        1.000       7.680      S
      7.680        0.00000005        10   ->    17        1.000       7.680      S
      7.680        0.00000001         9   ->    17        1.000       7.680      S
      7.942        0.00000001        11   ->    16        0.997       7.626      S
      7.942        0.00000001        11   ->    17        0.997       7.626      S
      8.444        0.00000001         8   ->    16        1.000       8.444      S
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
“dftb_in.hsd” :

Geometry = GenFormat {
    <<< "geo_end.gen"
}

ExcitedState = Casida{
   NrOfExcitations = 15
   EnergyWindow = 12.4
   Symmetry = singlet
   WriteTransitionDipole = Yes
   }
Hamiltonian = DFTB{
   MaxAngularMomentum = {
      Br = "d"
      C = "p"
      Ca = "p"
      Cl = "d"
      F = "p"
      H = "s"
      I = "d"
      K = "p"
      Mg = "p"
      N = "p"
      Na = "p"
      O = "p"
      P = "d"
      S = "d"
      Zn = "d"
   }
   MaxSCCIterations = 800
   SCC = Yes
   SCCTolerance = 1E-5
   SlaterKosterFiles = Type2FileNames{
      Prefix = /nethome/cfan/bin/dftb_skf/
      Separator = "-"
      Suffix = ".skf"
   }
}
Options {
   WriteResultsTag = Yes
}
ParserOptions {
   IgnoreUnprocessedNodes = Yes
}

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
“geo_end.gen”:

 12  C
 C H
    1  1   -0.4909299646E+01   -0.2359846237E+00   -0.3092125296E-04
    2  1   -0.3513470750E+01   -0.2360561926E+00    0.2975394794E-03
    3  1   -0.2815453744E+01    0.9727946214E+00   -0.1050241887E-03
    4  1   -0.3513298234E+01    0.2181659986E+01   -0.1116520475E-02
    5  1   -0.4909202122E+01    0.2181728055E+01   -0.1619537162E-02
    6  1   -0.5607173628E+01    0.9729336835E+00   -0.8470238121E-03
    7  2   -0.5453571728E+01   -0.1178617975E+01    0.4571007891E-03
    8  2   -0.2969368220E+01   -0.1178777475E+01    0.1204421755E-02
    9  2   -0.1727005475E+01    0.9726537132E+00    0.6033245630E-03
   10  2   -0.2968986961E+01    0.3124202188E+01   -0.1309841369E-02
   11  2   -0.5453560511E+01    0.3124265796E+01   -0.2589589775E-02
   12  2   -0.6695661341E+01    0.9729350238E+00   -0.8549285516E-03
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

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