File: input.dat

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file content (21 lines) | stat: -rw-r--r-- 322 bytes parent folder | download | duplicates (6) 
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% cc-pVDZ UHF CN stability analysis

psi: (
  label = "cc-pVDZ UHF CN"
  jobtype = sp
  exec = ($input $ints $scf $transqt $ccsort $stable $done)
  wfn = ccsd
  reference = uhf
  multi = 2
  dertype = none
  docc = (4 0 1 1)
  socc = (1 0 0 0)
  basis = "cc-pVDZ"
  zmat = (
   C
   N 1 R
  )
  zvars = (
   R 1.175
  )
)