/usr/share/psi4/samples/gibbs/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 | #! Test Gibbs free energies at 298 K of N2, H2O, and CH4.
N2_321G_RHF_G = -108.313412 #TEST
H2O_321G_RHF_G = -75.581830 #TEST
NH3_321G_RHF_G = -55.854174 #TEST
CH4_321G_RHF_G = -39.946175 #TEST
molecule N2 {
N
N 1 1.1
}
set {
basis 3-21G
max_disp_g_convergence = 1e-5
scf_type pk
}
optimize('scf')
frequencies('scf')
compare_values( N2_321G_RHF_G, get_variable('GIBBS FREE ENERGY'), 6, "N2 Gibbs Free Energy") #TEST
#
molecule H2O {
0 1
H
O 1 1.0
H 2 1.0 1 109.5
}
set {
basis 3-21G
max_disp_g_convergence = 1e-5
}
optimize('scf')
frequencies('scf')
compare_values( H2O_321G_RHF_G, get_variable('GIBBS FREE ENERGY'), 6, "H2O Gibbs Free Energy") #TEST
#
molecule nh3 {
N -0.000000000075 -0.055054563313 0.000000000000
H -0.477097924216 0.254982462134 -0.826357845779
H -0.477097924216 0.254982462134 0.826357845779
H 0.954195849480 0.254982462271 0.000000000000
}
set {
basis 3-21G
max_disp_g_convergence = 1e-5
}
optimize('scf')
frequencies('scf')
compare_values( NH3_321G_RHF_G, get_variable('GIBBS FREE ENERGY'), 6, "NH3 Gibbs Free Energy") #TEST
#
molecule CH4 {
C
H 1 r
H 1 r 2 TDA
H 1 r 2 TDA 3 120
H 1 r 2 TDA 4 120
r = 1.09
}
set {
basis 3-21G
max_disp_g_convergence = 1e-5
}
optimize('scf')
frequencies('scf')
compare_values( CH4_321G_RHF_G, get_variable('GIBBS FREE ENERGY'), 6, "CH4 Gibbs Free Energy") #TEST
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