File: input.dat

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file content (20 lines) | stat: -rw-r--r-- 322 bytes parent folder | download | duplicates (5) 
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default: (
  label = "cc-pVDZ/CCSD H2O2"
  jobtype = sp
  wfn = ccsd
  reference = rhf
  dertype = response
  property = rotation
  freeze_core = true
  omega = (589 355 nm)
  mu_irreps = (1 1 0)
  gauge = both

  basis = "cc-pVDZ"
  zmat = (
   (o)
   (o 1 1.39)
   (h 1 0.94 2 102.3)
   (h 2 0.94 1 102.3 3 -50.0)
  )
)