File: input.dat

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file content (18 lines) | stat: -rw-r--r-- 386 bytes parent folder | download | duplicates (4) 
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psi: (
  label = "ROHF-CCSD(T)/cc-pVDZ 2Sigma+ CN"
  jobtype = sp
  wfn = ccsd_t
  reference = rohf
  multi = 2
  dertype = none
  docc = (4 0 1 1)
  socc = (1 0 0 0)
  freeze_core = true
  maxiter = 100
  basis = "cc-pVDZ"
  units = bohr
  geometry = (
     C  0.000000000000      0.000000000000      1.195736583480
     N  0.000000000000      0.000000000000     -1.024692078304
  )
)