[DFTB-Plus-User] Third order with Excited states

gonzalo diaz miron gonzalodm20 at gmail.com
Thu Sep 3 23:28:33 CEST 2020


Hello,

I'm trying to perform an Excited state calculation ( spectrum and forces of
1st excited state ) using Third order corrections but i got the following
error:
ERROR!
-> Third order currently incompatible with excited state.
I'm using the developed version and the latest stable bynaries of dftb+,
but I'm still getting the same error.
Here it is my input:

Geometry = GenFormat {
3 C
  O H

  1 1  0.00000000000E+00 -0.10000000000E+01  0.00000000000E+00
  2 2  0.00000000000E+00  0.00000000000E+00  0.78306400000E+00
  3 2  0.00000000000E+00  0.00000000000E+00 -0.78306400000E+00
}
Driver =  ConjugateGradient {
MaxSteps=0
}
Hamiltonian = DFTB {
   ThirdOrderFull=Yes
   HubbardDerivs {
     O = -0.1575
     H = -0.1857
   }
   DampXH = Yes
   DampXHExponent = 4.0
   SCC = Yes
   SlaterKosterFiles = Type2FileNames {
        Prefix = "/home/gonzalo/progs/dftbplus/slako/3ob/3ob-3-1/"
        Separator = "-"
        Suffix = ".skf"
   }
   MaxAngularMomentum {
     O = "p"
     H = "s"
   }
}
ExcitedState = Casida{
         Symmetry = Singlet
         NrOfExcitations = 6
         StateOfInterest = 1
         WriteTransitions = Yes
         WriteTransitionDipole = Yes
         ExcitedStateForces = Yes
}
Options {
     WritedetailedOut = Yes
     WriteResultsTag = Yes
}
ParserOptions {ParserVersion= 4}
-----------------

Any help is appreciated!

Best Regards. Gonzalo.
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