/usr/share/psi/samples/fci-tdm/input.dat is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
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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 22 23 24 | #! He2+ FCI/cc-pVDZ Transition Dipole Moment
memory 250 mb
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
df_scf_guess false
}
thisenergy = energy('fci')
|