File: input.dat

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file content (18 lines) | stat: -rw-r--r-- 326 bytes parent folder | download | duplicates (5) 
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psi: (
  label = "DZ RHF Opt Ketene delocalized coords"
  wfn = scf
  reference = rhf
  jobtype = opt
  dertype = first
  basis = DZ
%optimization in delocalized coordinates
  delocalize = true
  geometry = (
    H -0.6   0.6  0.0
    H -0.6  -0.6  0.0
    C  0.0   0.0  0.0
    C  1.2   0.0  0.0
    O  2.4   0.0  0.0
  )
)