/usr/share/psi4/samples/dft1/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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 | #! DFT Functional Test
E11 = -74.9493412744 #TEST
E12 = -75.3196957567 #TEST
E13 = -75.3185459160 #TEST
E14 = -75.3128178610 #TEST
E15 = -75.2976775610 #TEST
E16 = -75.3498758149 #TEST
E21 = -74.9493412744 #TEST
E22 = -75.3196957567 #TEST
E23 = -75.3185459160 #TEST
E24 = -75.3128178610 #TEST
E25 = -75.2976775610 #TEST
E26 = -75.3498758149 #TEST
E31 = -74.6448669477 #TEST
E32 = -74.9677634492 #TEST
E33 = -74.9709217377 #TEST
E34 = -74.9632650037 #TEST
E35 = -74.9473089301 #TEST
E36 = -74.9993295855 #TEST
E41 = -74.4108252721 #TEST
E42 = -74.8155846044 #TEST
E43 = -74.8011166756 #TEST
E44 = -74.7977834552 #TEST
E45 = -74.7903025944 #TEST
E46 = -74.8445334536 #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
reference rks
}
set dft_functional b88_x
V11 = energy('scf')
compare_values(E11,V11, 3, "RKS 0 1 B88 Energy") #TEST
set dft_functional b3lyp
V12 = energy('scf')
compare_values(E12,V12, 3, "RKS 0 1 B3LYP Energy") #TEST
set dft_functional wB97
set dft_omega 0.4
V13 = energy('scf')
compare_values(E13,V13, 3, "RKS 0 1 wB97 Energy") #TEST
set dft_functional wB97X
set dft_omega 0.3
V14 = energy('scf')
compare_values(E14,V14, 3, "RKS 0 1 wB97X Energy") #TEST
set dft_functional b86bpbe
V15 = energy('scf')
compare_values(E15,V15, 3, "RKS 0 1 B86BPBE Energy") #TEST
set dft_functional pw86pbe
V16 = energy('scf')
compare_values(E16,V16, 3, "RKS 0 1 PW86PBE Energy") #TEST
set scf_type direct
set reference uks
set dft_functional b88_x
V21 = energy('scf')
compare_values(E21,V21, 3, "UKS 0 1 B88 Energy") #TEST
set dft_functional b3lyp
V22 = energy('scf')
compare_values(E22,V22, 3, "UKS 0 1 B3LYP Energy") #TEST
set dft_functional wB97
set dft_omega 0.4
V23 = energy('scf')
compare_values(E23,V23, 3, "UKS 0 1 wB97 Energy") #TEST
set dft_functional wB97X
set dft_omega 0.3
V24 = energy('scf')
compare_values(E24,V24, 3, "UKS 0 1 wB97X Energy") #TEST
set dft_functional b86bpbe
V25 = energy('scf')
compare_values(E25,V25, 3, "UKS 0 1 B86BPBE Energy") #TEST
set dft_functional pw86pbe
V26 = energy('scf')
compare_values(E26,V26, 3, "UKS 0 1 PW86PBE 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
set dft_functional b88_x
V31 = energy('scf')
compare_values(E31,V31, 3, "UKS 1 2 B88 Energy") #TEST
set dft_functional b3lyp
V32 = energy('scf')
compare_values(E32,V32, 3, "UKS 1 2 B3LYP Energy") #TEST
set dft_functional wB97
set dft_omega 0.4
V33 = energy('scf')
compare_values(E33,V33, 3, "UKS 1 2 wB97 Energy") #TEST
set dft_functional wB97X
set dft_omega 0.3
V34 = energy('scf')
compare_values(E34,V34, 3, "UKS 1 2 wB97X Energy") #TEST
set dft_functional b86bpbe
V35 = energy('scf')
compare_values(E35,V35, 3, "UKS 1 2 B86BPBE Energy") #TEST
set dft_functional pw86pbe
V36 = energy('scf')
compare_values(E36,V36, 3, "UKS 1 2 PW86PBE Energy") #TEST
molecule h2om {
-1 2
O
H 1 1.0
H 1 1.0 2 104.5
}
set basis sto-3g
set dft_functional b88_x
V41 = energy('scf')
compare_values(E41,V41, 3, "UKS -1 2 B88 Energy") #TEST
set dft_functional b3lyp
V42 = energy('scf')
compare_values(E42,V42, 3, "UKS -1 2 B3LYP Energy") #TEST
set dft_functional wB97
set dft_omega 0.4
V43 = energy('scf')
compare_values(E43,V43, 3, "UKS -1 2 wB97 Energy") #TEST
set dft_functional wB97X
set dft_omega 0.3
V44 = energy('scf')
compare_values(E44,V44, 3, "UKS -1 2 wB97X Energy") #TEST
set dft_functional b86bpbe
V45 = energy('scf')
compare_values(E45,V45, 3, "UKS -1 2 B86BPBE Energy") #TEST
set dft_functional pw86pbe
V46 = energy('scf')
compare_values(E46,V46, 3, "UKS -1 2 PW86PBE Energy") #TEST
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