[DFTB-Plus-User] Excited State Geometry Optimization - Insufficent single particle excitations

[Mariana Casal]

Hello everyone,
I am new to DFTB+. I downloaded the binaries from the website and I have
been trying to do an excited state geometry optimization on water, but I
get the error below. I am also attaching the input to this message. Would
you have any insights into what I could be doing wrong?

Thank you very much,
Mariana Casal.

- OUTPUT -

***  Geometry step: 0

 iSCC Total electronic   Diff electronic      SCC error
    1    0.00000000E+00    0.00000000E+00    0.78799432E+00
    2   -0.41078116E+01   -0.41078116E+01    0.58416141E+00
    3   -0.41111761E+01   -0.33645073E-02    0.45171409E-02
    4   -0.41153649E+01   -0.41887901E-02    0.32166388E-04
    5   -0.41153652E+01   -0.25640242E-06    0.12091839E-08
>> Charges saved for restart in charges.bin
ERROR!
->  Insufficent single particle excitations, 8, for required number of
excited states 10
Note: The following floating-point exceptions are signalling:
IEEE_OVERFLOW_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL

- INPUT -

Geometry = xyzFormat {
 <<< "h2o.xyz"
}

Driver = ConjugateGradient {
  MovedAtoms = 1:-1
  MaxForceComponent = 1E-4
  MaxSteps = 100
  OutputPrefix = "geom.out"
  AppendGeometries = yes
}

Hamiltonian = DFTB {
  Scc = Yes
  SlaterKosterFiles {
    O-O =
"/home/mariana/programs/dftbplus-20.2.1.x86_64-linux/dftbplus-20.2.1/slakos/3ob-3-1/O-O.skf"
    O-H =
"/home/mariana/programs/dftbplus-20.2.1.x86_64-linux/dftbplus-20.2.1/slakos/3ob-3-1/O-H.skf"
    H-O =
"/home/mariana/programs/dftbplus-20.2.1.x86_64-linux/dftbplus-20.2.1/slakos/3ob-3-1/H-O.skf"
    H-H =
"/home/mariana/programs/dftbplus-20.2.1.x86_64-linux/dftbplus-20.2.1/slakos/3ob-3-1/H-H.skf"
  }
  MaxAngularMomentum {
    O = "p"
    H = "s"
  }

ExcitedState = Casida {
  Symmetry = singlet
  NrOfExcitations = 10
  StateOfInterest = 1 #S1 = 1
  WriteTransitions = yes
  WriteCoefficients = yes
  WriteEigenvectors = yes
  WriteTransitionDipole = yes
  WriteMulliken = yes
}

Options {
  WriteDetailedXML = yes
  WriteResultsTag = yes
  WriteDetailedOut = yes
}


Analysis {
  WriteEigenvectors = yes
  EigenvectorsAsText = yes
  CalculateForces = Yes
}

ParserOptions {
  ParserVersion = 7
}
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