[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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