input.dat

#! CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2

molecule h2o2 {
 O     -0.028962160801    -0.694396279686    -0.049338350190
 O      0.028962160801     0.694396279686    -0.049338350190
 H      0.350498145881    -0.910645626300     0.783035421467
 H     -0.350498145881     0.910645626300     0.783035421467
noreorient
}

set {
  gauge both
  freeze_core true
  omega [589, 355, nm]
  basis cc-pVDZ
  r_convergence 10
}

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