/usr/share/psi/samples/fd-freq-gradient-large/input.dat is in psi4-data 1:0.3-5.
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 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 | #! SCF DZ finite difference frequencies by energies for C4NH4
memory 250 mb
molecule c4nh4 {
units angstrom
-1 1
C 0.000000000000 0.000000000000 1.119905811674
N 0.000000000000 0.000000000000 2.310087277449
C 0.000000000000 0.000000000000 -0.231085072523
C -0.781617287494 0.000000000000 -1.483869398827
C 0.781617287494 0.000000000000 -1.483869398827
H -1.274488047821 -0.899961499592 -1.835960153318
H -1.274488047821 0.899961499592 -1.835960153318
H 1.274488047821 0.899961499592 -1.835960153318
H 1.274488047821 -0.899961499592 -1.835960153318
}
# Compute all frequencies by 3-pt formula.
set globals {
basis dz
d_convergence 11
scf_type pk
}
frequencies('scf', dertype=1)
# Compute A2 frequencies by 5-pt formula.
set findif {
points 5
disp_size 0.01
}
frequencies('scf', dertype=1, irrep=2)
# Compute B2 frequencies by 5-pt formula.
frequencies('scf', dertype=1, irrep=4)
clean()
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