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

[Chencheng Fan]

Dear all,

may anyone know or use the “EnergyWindow” in “Casida” part? Did it work for you? I don’t know why the keyword in my test doesn’t make any difference. Neither does the “OscillatorWindow” keyword.

Bests
Chencheng

> 2021年10月13日 18:18，Chencheng Fan <s8chfann at stud.uni-saarland.de> 写道：
> 
> 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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