/usr/share/psi4/samples/tu4-h2o-freq/test.in is in psi4-data 1:1.1-5.
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 | #! Optimization followed by frequencies H2O HF/cc-pVDZ
molecule h2o {
O
H 1 0.96
H 1 0.96 2 104.5
}
set basis cc-pVDZ
optimize('scf')
scf_e, scf_wfn = frequencies('scf', return_wfn=True, dertype=1)
ref_freqs = psi4.Vector(3) #TEST
ref_freqs.set(0, 0, 1775.65) #TEST
ref_freqs.set(0, 1, 4113.38) #TEST
ref_freqs.set(0, 2, 4212.18) #TEST
fd_freqs = scf_wfn.frequencies() #TEST
compare_vectors(ref_freqs, fd_freqs, 1, "Reference vs computed frequencies to 0.1 cm^-1") #TEST
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