/usr/share/psi/samples/fci-tdm-2/input.dat is in psi4-data 1:0.3-5.
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 26 27 28 | #! BH-H2+ FCI/cc-pVDZ Transition Dipole Moment
memory 250 mb
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
dipmom true
num_roots 2
}
set scf d_convergence 10
set detci e_convergence 8
thisenergy = energy('fci')
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