File: input.dat

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psicode 3.4.0-6
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file content (21 lines) | stat: -rw-r--r-- 361 bytes parent folder | download | duplicates (5) 
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psi: (
  label = "3-21G RHF opt of H2O with fixed angle"
  wfn = scf
  jobtype = opt
  dertype = first
  multp = 1
  reference = rhf
  basis = 3-21G
  units = bohr
  geometry = (
    H   0.0  -1.336   1.186
    O   0.0   0.000  -0.149
    H   0.0   1.336   1.186
  )
)
% example of fixed coordinates without z-matrix
fixed_intco: (
  bend = (
    (1 2 3)
  )
)