File: input.dat

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file content (30 lines) | stat: -rw-r--r-- 548 bytes parent folder | download | duplicates (4) 
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psi: (
  label = "BH-H2+ C2v"
  jobtype = sp
  wfn = detci
  reference = rohf
  multp = 2
  charge = 1
  freeze_core = true
  docc = (3 0 0 0)
  socc = (1 0 0 0)

  basis = "cc-pVDZ"
  geometry = (
    (B     0.10369114     0.00000000     0.00000000)
    (H    -1.13269886     0.00000000     0.00000000)
    (H     3.00000000     0.37149000     0.00000000)
    (H     3.00000000    -0.37149000     0.00000000)
  )
)

scf: convergence = 10

detci: (
  fci = true
  num_roots = 2
  opdm = true
  transition_density = true
  energy_convergence = 8
)