/usr/share/psi4/samples/mints1/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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 | #! Symmetry tests for a range of molecules. This doesn't actually compute any energies, but
#! serves as an example of the many ways to specify geometries in Psi4.
# DinftyH Symmetry (D2h Abelian)
molecule C2H2 {
C 0 0 r1
C 0 0 -r1
H 0 0 r2
H 0 0 -r2
r1 = 0.65
r2 = 1.75
}
print_out("\tC2H2 Test...")
C2H2.update_geometry()
C2H2.print_out()
compare_strings("d2h", C2H2.schoenflies_symbol(), "C2H2 point group"); #TEST
# C2h Symmetry
molecule N2H2 {
N
N 1 rNN
H 1 rNH 2 aHNN
H 2 rNH 1 aHNN 3 180.0
rNH = 1.0
rNN = 1.4
aHNN = 140.0
}
print_out("\tN2H2 Test...")
N2H2.update_geometry()
N2H2.print_out()
compare_strings("c2h", N2H2.schoenflies_symbol(), "N2H2 point group"); #TEST
# CinftyV Symmetry (C2v Abelian)
molecule CN {
0 2
C 0.0 0.0 0.0
N 0.0 0.0 r
r = 1.4
}
print_out("\tCN Test...")
CN.update_geometry()
CN.print_out()
compare_strings("c2v", CN.schoenflies_symbol(), "CN point group"); #TEST
# Td Symmetry (C2v Abelian)
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
}
print_out("\tCH4 Test...")
CH4.update_geometry()
CH4.print_out()
compare_strings("c2v", CH4.schoenflies_symbol(), "CH4 point group"); #TEST
# CinftyV Symmetry (C2v Abelian)
molecule CN {
0 2
C 0.0 0.0 0.0
N 0.0 0.0 r
r = 1.4
}
print_out("\tCN Test...")
CN.update_geometry()
CN.print_out()
compare_strings("c2v", CN.schoenflies_symbol(), "CN point group"); #TEST
# C3v Symmetry (Cs subgroup)
molecule NH3 {
X
N 1 1.0
H 2 rNH 1 aXNH
H 2 rNH 1 aXNH 3 120.0
H 2 rNH 1 aXNH 4 120.0
rNH = 0.95
aXNH = 115.0
}
print_out("\tNH3 Test...")
NH3.update_geometry()
NH3.print_out()
compare_strings("cs", NH3.schoenflies_symbol(), "NH3 point group"); #TEST
# C2v Symmetry (could also be D2)
molecule triplet_ethylene {
C1
C2 C1 rCC
H1 C1 rCH C2 aHCC
H2 C1 rCH C2 aHCC H1 180.0
H3 C2 rCH C1 aHCC H1 D
H4 C2 rCH C1 aHCC H3 180.0
rCC = 1.41
rCH = 1.09
aHCC = 122.0
D = 90.0
}
print_out("\tTriplet Ethylene Test...")
triplet_ethylene.update_geometry()
triplet_ethylene.print_out()
compare_strings("c2v", triplet_ethylene.schoenflies_symbol(), "Triplet Ethylene point group"); #TEST
# D2h Symmetry
molecule singlet_ethylene {
C1
C2 C1 rCC
H1 C1 rCH C2 aHCC
H2 C1 rCH C2 aHCC H1 180.0
H3 C2 rCH C1 aHCC H1 D
H4 C2 rCH C1 aHCC H3 180.0
rCC = 1.41
rCH = 1.09
aHCC = 122.0
D = 0.0
}
print_out("\tSinglet Ethylene Test...")
singlet_ethylene.update_geometry()
singlet_ethylene.print_out()
compare_strings("d2h", singlet_ethylene.schoenflies_symbol(), "Singlet Ethylene point group"); #TEST
# D2 Symmetry
molecule ethylene_cation {
C1
C2 C1 rCC
H1 C1 rCH C2 aHCC
H2 C1 rCH C2 aHCC H1 180.0
H3 C2 rCH C1 aHCC H1 D
H4 C2 rCH C1 aHCC H3 180.0
rCC = 1.41
rCH = 1.09
aHCC = 122.0
D = 45.0
}
print_out("\tEthylene Cation Test...")
ethylene_cation.update_geometry()
ethylene_cation.print_out()
compare_strings("d2", ethylene_cation.schoenflies_symbol(), "Ethylene cation point group"); #TEST
# C2 Symmetry
molecule H2O2 {
O1
O2, O1, rOO
H1, O1, rOH, O2, aHOO
H2, O2, rOH, O1, aHOO, H1, D
rOO = 1.4
rOH = 1.1
aHOO = 105.
D = 95
}
print_out("\tH2O2 Test...")
H2O2.update_geometry()
H2O2.print_out()
compare_strings("c2", H2O2.schoenflies_symbol(), "H2O2 point group"); #TEST
# Ci Symmetry
molecule C4H4Cl2F2 {
units bohr
C 0.432781050498 1.898774028282 0.810337938486
C -1.658744642774 0.805191018766 -0.984829058337
C 1.658744642774 -0.805191018766 0.984829058337
C -0.432781050498 -1.898774028282 -0.810337938486
H -0.317971784026 2.532165941971 2.640915161238
H -1.615729990528 1.614062700629 -2.881498569657
H 1.615729990528 -1.614062700629 2.881498569657
H 0.317971784026 -2.532165941971 -2.640915161238
Cl -4.852178875691 1.024620478757 0.190249941464
Cl 4.852178875691 -1.024620478757 -0.190249941464
F -1.913713787211 -3.739567959534 0.258534542158
F 1.913713787211 3.739567959534 -0.258534542158
}
print_out("\tC4H4Cl2F2 test...")
C4H4Cl2F2.update_geometry()
C4H4Cl2F2.print_out()
compare_strings("ci", C4H4Cl2F2.schoenflies_symbol(), "C4H4Cl2F2 point group"); #TEST
# S4 Symmetry (C2 Abelian)
molecule Li_H2O_4_p {
1 1
X
Li 1 1.0
X 2 1.0 1 90.0
X 2 1.0 3 90.0 1 180.0
O 2 oli 1 olix 3 -90.0
O 2 oli 1 olix 3 90.0
O 2 oli 4 olix 3 0.0
O 2 oli 4 olix 3 180.0
H 5 oh1 2 lioh1 1 xlioh1
H 5 oh2 2 lioh2 1 xlioh2
H 6 oh1 2 lioh1 1 xlioh1
H 6 oh2 2 lioh2 1 xlioh2
H 7 oh1 2 lioh1 4 -xlioh1
H 7 oh2 2 lioh2 4 -xlioh2
H 8 oh1 2 lioh1 4 -xlioh1
H 8 oh2 2 lioh2 4 -xlioh2
olix=52.0
oli=1.9
oh1=0.952
oh2=0.950
lioh1=125.4
lioh2=124.8
xlioh1=-40.0
xlioh2=135.0
}
print_out("\tLi(H20)_4^+ Test...")
Li_H2O_4_p.update_geometry()
Li_H2O_4_p.print_out()
compare_strings("c2", Li_H2O_4_p.schoenflies_symbol(), "Li(H20)_4^+ point group"); #TEST
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