File: input.dat

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psicode 3.4.0-6
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file content (18 lines) | stat: -rw-r--r-- 317 bytes parent folder | download | duplicates (5) 
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psi: (
  label = "DZ SCF Optimization of allene"
  memory = (50.0 MB)
  wfn = scf
  reference = rhf
  jobtype = opt
  dertype = first
  basis = "DZ"
  geometry = (
    H -2.0  0.0  1.0
    H -2.0  0.0 -1.0
    C -1.5  0.0  0.0
    C  0.0  0.0  0.0
    C  1.5  0.0  0.0
    H  2.0  1.0  0.0
    H  2.0 -1.0  0.0
  )
)