/usr/share/psi4/samples/fci-tdm-2/input.dat is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 | #! BH-H2+ FCI/cc-pVDZ Transition Dipole Moment
molecule bh_h2p {
1 2
B 0.10369114 0.00000000 0.00000000
H -1.13269886 0.00000000 0.00000000
H 3.00000000 0.37149000 0.00000000
H 3.00000000 -0.37149000 0.00000000
}
set {
reference rohf
basis cc-pVDZ
docc [3,0,0,0]
socc [1,0,0,0]
freeze_core true
num_roots 2
}
set scf d_convergence 10
set detci e_convergence 8
thisenergy = prop('fci', properties=['DIPOLE', 'QUADRUPOLE', 'TRANSITION_DIPOLE', 'TRANSITION_QUADRUPOLE'])
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