/usr/share/psi4/samples/fd-freq-energy/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 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 | #! 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
}
# Test against Analytic second derivatives from PSI3. #TEST
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
# PSI3 3-point formula: #TEST
# A1 force constants #TEST
# 0.3546775 -0.2277549 #TEST
# -0.2277549 0.4721543 #TEST
# #TEST
# B2 force constant #TEST
# 0.7296851 #TEST
# 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)
fd_freqs = scf_wfn.frequencies() #TEST
compare_vectors(anal_freqs, fd_freqs, 1, #TEST
"Analytic vs. Finite-difference (3-pt.) frequencies from energies to 0.1 cm^-1 (C1) ") #TEST
## 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)
#
#fd_freqs = psi4.wavefunction().frequencies() #TEST
#compare_vectors(anal_freqs, fd_freqs, 3, #TEST
# "Analytic vs. Finite-difference (5-pt.) frequencies from energies to 0.001 cm^-1 (C1) ") #TEST
#
#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)
#
#fd_freqs = psi4.wavefunction().frequencies() #TEST
#compare_vectors(anal_freqs, fd_freqs, 1, #TEST
# "Analytic vs. Finite-difference (3-pt.) frequencies from energies to 0.1 cm^-1 (C2v) ") #TEST
#
## 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)
#
#fd_freqs = psi4.wavefunction().frequencies() #TEST
#compare_vectors(anal_freqs, fd_freqs, 3, #TEST
# "Analytic vs. Finite-difference (5-pt.) frequencies from energies to 0.001 cm^-1 (C2v) ") #TEST
#
## 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 }
#
#a1_freqs = psi4.Vector(2) #TEST
#a1_freqs.set(0, 0, anal_freqs[0]) #TEST
#a1_freqs.set(0, 1, anal_freqs[1]) #TEST
#
#frequencies('scf', dertype=1, irrep=1)
#
#fd_freqs = psi4.wavefunction().frequencies() #TEST
#compare_vectors(a1_freqs, fd_freqs, 3, "A1 frequencies only (5-pt. formula)") #TEST
#
#del a1_freqs #TEST
#
#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 }
#
#b2_freqs = psi4.Vector(1) #TEST
#b2_freqs.set(0, 0, anal_freqs[2]) #TEST
#
#frequencies('scf', dertype=1, irrep=4)
#
#fd_freqs = psi4.wavefunction().frequencies() #TEST
#compare_vectors(b2_freqs, fd_freqs, 3, "B2 frequencies only (5-pt. formula)") #TEST
#
#del b2_freqs #TEST
#del anal_freqs #TEST
#clean()
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