/usr/share/psi4/samples/fd-freq-gradient/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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 | #! STO-3G frequencies for H2O by finite-differences of gradients
molecule h2o {
0 1
O
H 1 0.9894093
H 1 0.9894093 2 100.02688
}
set {
basis sto-3g
d_convergence 11
scf_type pk
}
anal_freqs = psi4.Vector(3) #TEST
anal_freqs.set(0, 0, 2170.045) #TEST
anal_freqs.set(0, 1, 4140.001) #TEST
anal_freqs.set(0, 2, 4391.065) #TEST
a1_freqs = psi4.Vector(2) #TEST
a1_freqs.set(0, 0, anal_freqs[0]) #TEST
a1_freqs.set(0, 1, anal_freqs[1]) #TEST
b2_freqs = psi4.Vector(1) #TEST
b2_freqs.set(0, 0, anal_freqs[2]) #TEST
# Compute all frequencies with default 3-point formula.
scf_e, scf_wfn = frequencies('scf', dertype=1, return_wfn=True)
fd_freqs = scf_wfn.frequencies() #TEST
compare_vectors(anal_freqs, fd_freqs, 1, #TEST
"Analytic vs. finite-difference (3-pt.) frequencies from gradients to 0.1 cm^-1") #TEST
del fd_freqs #TEST
# Compute A1 frequencies only.
scf_e, scf_wfn = frequencies('scf', dertype=1, irrep=1, return_wfn=True)
fd_freqs = scf_wfn.frequencies() #TEST
compare_vectors(a1_freqs, fd_freqs, 1, #TEST
"Analytic vs. finite-difference (3-pt.) A1 frequencies from gradients to 0.1 cm^-1") #TEST
del fd_freqs #TEST
# Compute B2 frequency only.
scf_e, scf_wfn = frequencies('scf', dertype=1, irrep=4, return_wfn=True)
fd_freqs = scf_wfn.frequencies() #TEST
compare_vectors(b2_freqs, fd_freqs, 1, #TEST
"Analytic vs. finite-difference (3-pt.) B2 frequencies from gradients to 0.1 cm^-1") #TEST
del fd_freqs #TEST
# Compute all frequencies with 5-point formula.
set findif { points 5 }
scf_e, scf_wfn = frequencies('scf', dertype=1, return_wfn=True)
fd_freqs = scf_wfn.frequencies() #TEST
compare_vectors(anal_freqs, fd_freqs, 2, #TEST
"Analytic vs. finite-difference (5-pt.) frequencies from gradients to 0.01 cm^-1") #TEST
del fd_freqs #TEST
del a1_freqs #TEST
del b2_freqs #TEST
del anal_freqs #TEST
clean()
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