/usr/share/psi4/samples/fci-tdm/input.dat is in psi4-data 1:1.1-5.
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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 | #! He2+ FCI/cc-pVDZ Transition Dipole Moment
molecule he2p {
1 2
He
He 1 3.0
symmetry c2v
}
set {
reference rohf
basis cc-pVDZ
docc [1,0,0,0]
socc [1,0,0,0]
dipmom true
num_roots 2
}
thisenergy = prop('fci', properties=['DIPOLE', 'QUADRUPOLE', 'TRANSITION_DIPOLE', 'TRANSITION_QUADRUPOLE'])
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