/usr/share/psi4/samples/dft-freq/test.in 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 | #! Frequencies for H2O B3LYP/6-31G* at optimized geometry
molecule h2o {
O
H 1 0.96864
H 1 0.96864 2 103.586
}
set basis 6-31G*
scf_e, scf_wfn = frequencies('b3lyp', return_wfn=True)
ref_freqs = psi4.Vector(3) #TEST
ref_freqs.set(0, 0, 1713.39) #TEST
ref_freqs.set(0, 1, 3728.54) #TEST
ref_freqs.set(0, 2, 3850.17) #TEST
fd_freqs = scf_wfn.frequencies() #TEST
compare_vectors(ref_freqs, fd_freqs, 1, "Reference vs computed frequencies to 0.1 cm^-1") #TEST
|