[DFTB-Plus-User] UV-Vis Calculations and in error (NrOfExcitations)

[daniele.veclani at isof.cnr.it]

Dear users,

 

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:

"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:

 

"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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