input.dat

#! CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2

molecule h2o2 {
  o
  o 1 1.39
  h 1 0.94 2 102.3
  h 2 0.94 1 102.3 3 -50.0
}

set {
  gauge length
  freeze_core true
  omega [589, 355, nm]
  basis cc-pVDZ
}

wfn = properties('ccsd', properties=['rotation'], return_wfn=True)[1]