/usr/share/psi4/samples/fd-freq-energy/input.dat 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 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 | #! SCF STO-3G finite-difference frequencies from energies
molecule h2o {
symmetry c1
O
H 1 0.9894093
H 1 0.9894093 2 100.02688
}
set {
basis sto-3g
d_convergence 11
scf_type pk
}
# Frequencies by 3-pt formula in C1 point group.
set { points 3 }
set findif {print 3}
scf_e, scf_wfn = frequencies('scf', dertype=0, return_wfn=True)
## Frequencies by 5-pt formula in C1 point group.
#molecule h2o {
# symmetry c1
# O
# H 1 0.9894093
# H 1 0.9894093 2 100.02688
#}
#
#set { points 5 }
#
#frequencies('scf',dertype=1)
#
#
#clean()
#
## Frequencies by 3-pt formula in C2v.
#molecule h2o {
# O
# H 1 0.9894093
# H 1 0.9894093 2 100.02688
#}
#
#set { points 3 }
#
#frequencies('scf',dertype=1)
#
#
## Frequencies by 5-pt formula in C2v.
#molecule h2o {
# O
# H 1 0.9894093
# H 1 0.9894093 2 100.02688
#}
#
#set { points 5 }
#
#frequencies('scf',dertype=1)
#
#
## Frequencies by 5-pt formula for A1 irrep only.
#molecule h2o {
# O
# H 1 0.9894093
# H 1 0.9894093 2 100.02688
#}
#
#set { points 5 }
#
#
#frequencies('scf', dertype=1, irrep=1)
#
#
#
#clean()
#
## Frequencies by 5-pt formula for B2 irrep only.
#molecule h2o {
# O
# H 1 0.9894093
# H 1 0.9894093 2 100.02688
#}
#
#set { points 5 }
#
#
#frequencies('scf', dertype=1, irrep=4)
#
#
#clean()
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