/usr/share/psi/samples/soscf1/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 29 | # Benzene
molecule mol {
C 1.39410 0.00000 0.00000
C 0.69705 -1.20732 0.00000
C -0.69705 -1.20732 0.00000
C -1.39410 0.00000 0.00000
C -0.69705 1.20732 0.00000
C 0.69705 1.20732 0.00000
H 2.47618 0.00000 0.00000
H 1.23809 -2.14444 0.00000
H -1.23809 -2.14444 0.00000
H -2.47618 0.00000 0.00000
H -1.23809 2.14444 0.00000
H 1.23809 2.14444 0.00000
}
reference_energy = -230.72173960646708
set {
basis cc-pVDZ
guess sad
soscf true
}
rhf_energy = energy('HF')
compare_values(-230.72173960646708, rhf_energy, 6, 'RHF Energy')
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