/usr/share/psi/samples/cc29/input.dat is in psi4-data 1:0.3-5.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 | #! CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2
memory 250 mb
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
}
property('ccsd',properties=['rotation'])
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