/usr/share/psi4/samples/dft1-alt/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 | #! DFT Functional Test
E11 = -74.9493412744 #TEST
E12 = -75.3196957567 #TEST
E13 = -75.3185459160 #TEST
E14 = -75.3128178610 #TEST
E15 = -75.3001991205 #TEST
E21 = -74.9493412744 #TEST
E22 = -75.3196957567 #TEST
E23 = -75.3185459160 #TEST
E24 = -75.3128178610 #TEST
E25 = -75.3001991205 #TEST
E31 = -74.6448669477 #TEST
E32 = -74.9677634492 #TEST
E33 = -74.9709217377 #TEST
E34 = -74.9632650037 #TEST
E35 = -74.9466251949 #TEST
E41 = -74.4108252721 #TEST
E42 = -74.8155846044 #TEST
E43 = -74.8011166756 #TEST
E44 = -74.7977834552 #TEST
E45 = -74.7965494105 #TEST
molecule h2o {
0 1
O
H 1 1.0
H 1 1.0 2 104.5
}
set {
print 2
basis sto-3g
guess core
scf_type direct
dft_spherical_points 302
dft_radial_points 99
}
V11 = energy('b88_x')
compare_values(E11,V11, 3, "RKS 0 1 B88 Energy") #TEST
V15 = energy('b97-d')
compare_values(E15,V15, 3, "RKS 0 1 B97-D2 Energy") #TEST
V12 = energy('b3lyp')
compare_values(E12,V12, 3, "RKS 0 1 B3LYP Energy") #TEST
V13 = energy('wB97') # default omega is 0.4
compare_values(E13,V13, 3, "RKS 0 1 wB97 Energy") #TEST
set dft_omega 0.3
V14 = energy('wB97X')
compare_values(E14,V14, 3, "RKS 0 1 wB97X Energy") #TEST
set reference uhf
V21 = energy('b88_x')
compare_values(E21,V21, 3, "UKS 0 1 B88 Energy") #TEST
V25 = energy('b97-d')
compare_values(E25,V25, 3, "UKS 0 1 B97-D2 Energy") #TEST
V22 = energy('b3lyp')
compare_values(E22,V22, 3, "UKS 0 1 B3LYP Energy") #TEST
set dft_omega 0.4
V23 = energy('wB97')
compare_values(E23,V23, 3, "UKS 0 1 wB97 Energy") #TEST
set dft_omega 0.3
V24 = energy('wB97X')
compare_values(E24,V24, 3, "UKS 0 1 wB97X Energy") #TEST
molecule h2op {
1 2
O
H 1 1.0
H 1 1.0 2 104.5
}
set basis sto-3g
# Must be reset in each new molecule
V31 = energy('B88_X')
compare_values(E31,V31, 3, "UKS 1 2 B88 Energy") #TEST
V35 = energy('B97-D')
compare_values(E35,V35, 3, "UKS 1 2 B97-D2 Energy") #TEST
V32 = energy('B3LYP')
compare_values(E32,V32, 3, "UKS 1 2 B3LYP Energy") #TEST
set dft_omega 0.4
V33 = energy('wB97')
compare_values(E33,V33, 3, "UKS 1 2 wB97 Energy") #TEST
set dft_omega 0.3
V34 = energy('wB97X')
compare_values(E34,V34, 3, "UKS 1 2 wB97X Energy") #TEST
molecule h2om {
-1 2
O
H 1 1.0
H 1 1.0 2 104.5
}
set basis sto-3g
V41 = energy('b88_x')
compare_values(E41,V41, 3, "UKS -1 2 B88 Energy") #TEST
V45 = energy('b97-d')
print_variables()
compare_values(E45,V45, 3, "UKS 1 2 B97-D2 Energy") #TEST
V42 = energy('b3lyp')
compare_values(E42,V42, 3, "UKS -1 2 B3LYP Energy") #TEST
set dft_omega 0.4
V43 = energy('wB97')
compare_values(E43,V43, 3, "UKS -1 2 wB97 Energy") #TEST
set dft_omega 0.3
V44 = energy('wB97X')
compare_values(E44,V44, 3, "UKS -1 2 wB97X Energy") #TEST
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