/usr/share/psi4/samples/fd-freq-gradient-large/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 | #! SCF DZ finite difference frequencies by energies for C4NH4
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
}
# Test against analytic second derivatives from PSI3 (for now). #TEST
anal_freqs = psi4.Vector(21) #TEST
anal_freqs.set(0, 0, -184.0613) #TEST
anal_freqs.set(0, 1, 236.5665) #TEST
anal_freqs.set(0, 2, 601.8179) #TEST
anal_freqs.set(0, 3, 663.5969) #TEST
anal_freqs.set(0, 4, 667.0854) #TEST
anal_freqs.set(0, 5, 895.5586) #TEST
anal_freqs.set(0, 6, 1008.6894) #TEST
anal_freqs.set(0, 7, 1008.9522) #TEST
anal_freqs.set(0, 8, 1046.9718) #TEST
anal_freqs.set(0, 9, 1160.1266) #TEST
anal_freqs.set(0,10, 1161.1594) #TEST
anal_freqs.set(0,11, 1215.7027) #TEST
anal_freqs.set(0,12, 1225.2493) #TEST
anal_freqs.set(0,13, 1600.6695) #TEST
anal_freqs.set(0,14, 1622.1779) #TEST
anal_freqs.set(0,15, 1673.4861) #TEST
anal_freqs.set(0,16, 2239.4185) #TEST
anal_freqs.set(0,17, 3171.5147) #TEST
anal_freqs.set(0,18, 3182.4027) #TEST
anal_freqs.set(0,19, 3224.7634) #TEST
anal_freqs.set(0,20, 3244.2997) #TEST
a1_freqs = psi4.Vector(7) #TEST
a1_freqs.set(0, 0, anal_freqs[ 4]) #TEST
a1_freqs.set(0, 1, anal_freqs[ 7]) #TEST
a1_freqs.set(0, 2, anal_freqs[10]) #TEST
a1_freqs.set(0, 3, anal_freqs[13]) #TEST
a1_freqs.set(0, 4, anal_freqs[15]) #TEST
a1_freqs.set(0, 5, anal_freqs[16]) #TEST
a1_freqs.set(0, 6, anal_freqs[18]) #TEST
a2_freqs = psi4.Vector(3) #TEST
a2_freqs.set(0, 0, anal_freqs[6]) #TEST
a2_freqs.set(0, 1, anal_freqs[12]) #TEST
a2_freqs.set(0, 2, anal_freqs[19]) #TEST
b1_freqs = psi4.Vector(6) #TEST
b1_freqs.set(0, 0, anal_freqs[1]) #TEST
b1_freqs.set(0, 1, anal_freqs[3]) #TEST
b1_freqs.set(0, 2, anal_freqs[8]) #TEST
b1_freqs.set(0, 3, anal_freqs[11]) #TEST
b1_freqs.set(0, 4, anal_freqs[14]) #TEST
b1_freqs.set(0, 5, anal_freqs[17]) #TEST
b2_freqs = psi4.Vector(5) #TEST
b2_freqs.set(0, 0, anal_freqs[0]) #TEST
b2_freqs.set(0, 1, anal_freqs[2]) #TEST
b2_freqs.set(0, 2, anal_freqs[5]) #TEST
b2_freqs.set(0, 3, anal_freqs[9]) #TEST
b2_freqs.set(0, 4, anal_freqs[20]) #TEST
# Compute all frequencies by 3-pt formula.
set {
basis dz
d_convergence 11
scf_type pk
}
scf_e, scf_wfn = frequencies('scf', dertype=1, return_wfn=True)
fd_freqs = scf_wfn.frequencies() #TEST
compare_vectors(anal_freqs, fd_freqs, 1, "C4NH4 frequencies by gradients (3-pt.) to 0.1 cm^-1") #TEST
del fd_freqs #TEST
# Compute A2 frequencies by 5-pt formula.
set findif {
points 5
disp_size 0.01
}
scf_e, scf_wfn = frequencies('scf', dertype=1, irrep=2, return_wfn=True)
fd_freqs = scf_wfn.frequencies() #TEST
compare_vectors(a2_freqs, fd_freqs, 3, "C4NH4 frequencies (A2) by gradients (5-pt.) to 0.001 cm^-1") #TEST
del fd_freqs #TEST
# Compute B2 frequencies by 5-pt formula.
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, 3, "C4NH4 frequencies (B2) by gradients (5-pt.) to 0.001 cm^-1") #TEST
del fd_freqs #TEST
clean()
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