/usr/share/psi/samples/fd-freq-gradient/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 30 31 32 33 34 35 36 37 38 39 40 | #! 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 globals {
basis sto-3g
d_convergence 11
scf_type pk
}
# Compute all frequencies with default 3-point formula.
frequencies('scf', dertype=1)
# Compute A1 frequencies only.
frequencies('scf', dertype=1, irrep=1)
# Compute B2 frequency only.
frequencies('scf', dertype=1, irrep=4)
# Compute all frequencies with 5-point formula.
set findif { points 5 }
frequencies('scf', dertype=1)
clean()
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