I am trying to perform a geometry optimization using ORCA. I have written the input file as follows.
#geomety optimization
! BP86 def2-SVP def2/J OptTS
# load xyz file
* xyzfile 0 1 1OKL_small_forOpt.xyz
# set scf
%scf
MaxIter 100
#Convergence tight
end
# place triple-zeta basis on metal atom
%basis
newgto Zn "def2-TZVP"
end
# perform geometry optimization
%geom
Opt
MaxIter 100
#Convergence 1.0e-5
end
# set output
%output
Print[P_Basis]
Print[MO_Info]
Print[Coordinates]
end
The job gets hung up so I checked the output file which says my input file is not valid. I am thinking I have a formatting or syntax mistake. Any help would be greatly appreciated
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