[DFTB-Plus-User] UV-Vis simulations _ error in NrOfExcitations

[daniele.veclani at isof.cnr.it]

Dear DFTB+ developers

I'm a DFTB+ user and I'm trying to calculate the absorption UV-Vis spectra
(no relaxation of exited state) of a molecule with a high number of atoms
(1330 atoms) for a cluster type calculation (no PBC) using mio-1-1
parameters with modified H-H and N-H. However the calculation ends with an
error here reported (in attached file):
"ERROR!
-> Maximum number of iterations reached. Increase the number of excited
states to solve for (NrOfExcitations)."

I tried to increase the number of excitations but the calculation end with
same error. How can I fix this error? Here is the input used for the
calculation (also in attached file):

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

Driver = {}

Hamiltonian = DFTB {

SCC = Yes
SCCTolerance = 1.0E-10
MaxSCCIterations = 1000
            Charge = -3
Filling = Fermi {
Temperature [K] = 10.0
}
            Mixer = Anderson {
MixingParameter = 5.000000000000000E-002
Generations = 8
}
MaxAngularMomentum {
  O  = "p"
  C  = "p"
  H  = "s"
  P  = "d"
  N  = "p"
  S  = "d"
}

Dispersion = DftD4 {
S6 = 1
s8 = 0.4727337
s9 = 0
a1 = 0.5467502
a2 = 4.4955068
}

SlaterKosterFiles = Type2FileNames {
Prefix = /test/mio-1-1_H-H_N-H/"
Separator = "-"
Suffix = ".skf"
}

}

ExcitedState {
Casida {
NrOfExcitations = 80
Symmetry = singlet
Diagonaliser = Arpack{}
}
}

ParserOptions = {
ParserVersion = 10
}"
I also wanted to ask if it is possible to do this calculation using DFTB-3
method with 3ob parameters?

Best regards,
Daniele.

 

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