File: input.dat

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file content (18 lines) | stat: -rw-r--r-- 342 bytes parent folder | download | duplicates (5) 
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psi: (
  label = "CC3 H2O+ Test"
  wfn = cc3
  reference = rohf
  multp = 2
  charge = 1
  basis = "cc-pVDZ"
  docc = (3 0 0 1)
  socc = (0 0 1 0)

  units = bohr
  % H2O Re geom from Olsen et al., JCP 104, 8007 (1996)
  geometry = (
    O 0.0  0.00000000 -0.00900000
    H 0.0 -1.51526300 -1.05889800
    H 0.0  1.51526300 -1.05889800
  )
)