/usr/share/doc/psi4/examples/tu4-h2o-freq.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 | #! Optimization followed by frequencies H2O HF/cc-pVDZ
memory 250 mb
molecule h2o {
O
H 1 0.96
H 1 0.96 2 104.5
}
set basis cc-pVDZ
optimize('scf')
frequencies('scf')
|