/usr/share/psi/samples/mints5/input.dat is in psi4-data 1:0.3-5.
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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 | #! Tests to determine full point group symmetry. Currently, these only matter
#! for the rotational symmetry number in thermodynamic computations.
memory 250 mb
molecule C2H2 {
C 0 0 r1
C 0 0 -r1
H 0 0 r2
H 0 0 -r2
r1 = 0.65
r2 = 1.75
}
C2H2.update_geometry()
print_out("\t" + C2H2.get_full_point_group() + "\n" )
molecule N2 {
N 0.0 0.0 0.0
N 0.0 0.0 r
r = 1.1
}
N2.update_geometry()
print_out("\t" + N2.get_full_point_group() + "\n" )
molecule CN {
0 2
C 0.0 0.0 0.0
N 0.0 0.0 r
r = 1.4
}
CN.update_geometry()
print_out("\t" + CN.get_full_point_group() + "\n" )
molecule HCCCl {
H 0 0 -1.0
C 0 0 0.0
C 0 0 1.1
Cl 0 0 2.6
}
HCCCl.update_geometry()
print_out("\t" + HCCCl.get_full_point_group() + "\n" )
molecule CHFClBr {
H
C 1 1.0
F 2 1.0 1 105.0
Cl 2 1.0 1 105.0 3 120.0
Br 2 1.0 1 105.0 3 -120.0
}
CHFClBr.update_geometry()
print_out("\t" + CHFClBr.get_full_point_group() + "\n" )
molecule CH2ClBr {
Cl
C 1 1.0
Br 2 1.0 1 105.0
H 2 1.0 1 105.0 3 120.0
H 2 1.0 1 105.0 3 -120.0
}
CH2ClBr.update_geometry()
print_out("\t" + CH2ClBr.get_full_point_group() + "\n" )
molecule HOCl {
H
O 1 1.0
Cl 2 1.7 1 110.0
}
HOCl.update_geometry()
print_out("\t" + HOCl.get_full_point_group() + "\n" )
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
}
C4H4Cl2F2.update_geometry()
print_out("\t" + C4H4Cl2F2.get_full_point_group() + "\n" )
molecule HOOH_dimer {
H 0.9911262285 -1.7979226333 0.1465182515
O 2.7691093095 -1.3485218649 -0.0071557684
O 2.5178030311 1.3808374923 -0.1154058014
H 3.2883200453 1.8308595095 1.4757706825
H -3.2883200453 -1.8308595095 -1.4757706825
O -2.5178030311 -1.3808374923 0.1154058014
O -2.7691093095 1.3485218649 0.0071557684
H -0.9911262285 1.7979226333 -0.1465182515
}
HOOH_dimer.update_geometry()
print_out("\t" + HOOH_dimer.get_full_point_group() + "\n" )
molecule HOOH {
H
O 1 1.0
O 2 1.5 1 110.0
H 3 1.0 2 110.0 1 60.0
}
HOOH.update_geometry()
print_out("\t" + HOOH.get_full_point_group() + "\n" )
molecule NOHOHOH {
X
N 1 1.0
O 2 1.5 1 100.0
O 2 1.5 1 100.0 3 120.0
O 2 1.5 1 100.0 3 -120.0
H 3 1.0 2 110.0 4 0.0
H 4 1.0 2 110.0 5 0.0
H 5 1.0 2 110.0 3 0.0
}
NOHOHOH.update_geometry()
print_out("\t" + NOHOHOH.get_full_point_group() + "\n" )
molecule H2O {
H
O 1 1.0
H 2 1.0 1 109.5
}
H2O.update_geometry()
print_out("\t" + H2O.get_full_point_group() + "\n" )
compare_strings("C2v", H2O.get_full_point_group(), "C2v point group"); # TEST
molecule CH2F2 {
units au
C 0.0000000000 -0.0000000000 1.0890958457
F 0.0000000000 -2.1223155812 -0.4598161475
F -0.0000000000 2.1223155812 -0.4598161475
H 1.7084139850 0.0000000000 2.1841068002
H -1.7084139850 -0.0000000000 2.1841068002
}
CH2F2.update_geometry()
print_out("\t" + CH2F2.get_full_point_group() + "\n" )
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
}
NH3.update_geometry()
print_out("\t" + NH3.get_full_point_group() + "\n" )
molecule BrF5 {
F
Br 1 r
F 2 r 1 90.0
F 2 r 3 90.0 1 90.0
F 2 r 3 90.0 1 -90.0
F 2 r 1 90.0 3 180.0
r = 1.7
}
BrF5.update_geometry()
print_out("\t" + BrF5.get_full_point_group() + "\n" )
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
}
N2H2.update_geometry()
print_out("\t" + N2H2.get_full_point_group() + "\n" )
molecule NOHOHOH {
X
N 1 1.0
O 2 1.5 1 90.0
O 2 1.5 1 90.0 3 120.0
O 2 1.5 1 90.0 3 -120.0
H 3 1.0 2 110.0 4 0.0
H 4 1.0 2 110.0 5 0.0
H 5 1.0 2 110.0 3 0.0
}
NOHOHOH.update_geometry()
print_out("\t" + NOHOHOH.get_full_point_group() + "\n" )
# 1,3,5,7-tetrafluorocyclooctatetraene
molecule TFCOT {
C -1.618188 -0.437140 -0.409373
C -1.394411 0.896360 -0.429596
C -0.896360 -1.394411 0.429596
C -0.437140 1.618188 0.409373
C 0.437140 -1.618188 0.409373
C 0.896360 1.394411 0.429596
C 1.394411 -0.896360 -0.429596
C 1.618188 0.437140 -0.409373
F 2.147277 -1.690111 -1.235043
F 1.690111 2.147277 1.235043
F -2.147277 1.690111 -1.235043
F -1.690111 -2.147277 1.235043
H 0.878010 -2.418132 1.029595
H -2.418132 -0.878010 -1.029595
H -0.878010 2.418132 1.029595
H 2.418132 0.878010 -1.029595
}
TFCOT.update_geometry()
print_out("\t" + TFCOT.get_full_point_group() + "\n" )
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
}
Li_H2O_4_p.update_geometry()
print_out("\t" + Li_H2O_4_p.get_full_point_group() + "\n" )
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
}
ethylene_cation.update_geometry()
print_out("\t" + ethylene_cation.get_full_point_group() + "\n" )
molecule ethane_gauche {
H
C 1 1.0
C 2 1.5 1 110.0
H 3 1.0 2 110.0 1 20.0
H 3 1.0 2 110.0 1 140.0
H 3 1.0 2 110.0 1 -100.0
H 2 1.0 3 110.0 1 120.0
H 2 1.0 3 110.0 1 -120.0
}
ethane_gauche.update_geometry()
print_out("\t" + ethane_gauche.get_full_point_group() + "\n" )
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
}
triplet_ethylene.update_geometry()
print_out("\t" + triplet_ethylene.get_full_point_group() + "\n" )
molecule allene {
H -2.0 0.0 1.0
H -2.0 0.0 -1.0
C -1.5 0.0 0.0
C 0.0 0.0 0.0
C 1.5 0.0 0.0
H 2.0 1.0 0.0
H 2.0 -1.0 0.0
}
allene.update_geometry()
print_out("\t" + allene.get_full_point_group() + "\n" )
molecule ethane_staggered {
H
C 1 1.0
C 2 1.5 1 110.0
H 3 1.0 2 110.0 1 60.0
H 3 1.0 2 110.0 1 -60.0
H 3 1.0 2 110.0 1 180.0
H 2 1.0 3 110.0 1 120.0
H 2 1.0 3 110.0 1 -120.0
}
ethane_staggered.update_geometry()
print_out("\t" + ethane_staggered.get_full_point_group() + "\n" )
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
}
singlet_ethylene.update_geometry()
print_out("\t" + singlet_ethylene.get_full_point_group() + "\n" )
molecule ethane_eclipsed {
H
C 1 1.0
C 2 1.5 1 110.0
H 3 1.0 2 110.0 1 00.0
H 3 1.0 2 110.0 1 120.0
H 3 1.0 2 110.0 1 -120.0
H 2 1.0 3 110.0 1 120.0
H 2 1.0 3 110.0 1 -120.0
}
ethane_eclipsed.update_geometry()
print_out("\t" + ethane_eclipsed.get_full_point_group() + "\n" )
molecule BH4p {
1 1
X
B 1 1.0
H 2 1.0 1 90.0
H 2 1.0 1 90.0 3 90.0
H 2 1.0 1 90.0 3 180.0
H 2 1.0 1 90.0 3 -90.0
}
BH4p.update_geometry()
print_out("\t" + BH4p.get_full_point_group() + "\n" )
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
}
CH4.update_geometry()
print_out("\t" + CH4.get_full_point_group() + "\n" )
molecule SF6 {
F
S 1 r
F 2 r 1 90.0
F 2 r 1 90.0 3 90.0
F 2 r 1 90.0 3 180.0
F 2 r 1 90.0 3 -90.0
F 2 r 5 90.0 1 180.0
r = 1.8
}
SF6.update_geometry()
print_out("\t" + SF6.get_full_point_group() + "\n" )
molecule Ih {
unit au
0 1
H 0 1 x
H 0 -1 x
H 0 1 -x
H 0 -1 -x
H 1 x 0
H -1 x 0
H 1 -x 0
H -1 -x 0
H x 0 1
H x 0 -1
H -x 0 1
H -x 0 -1
x = 1.618033988749894848
}
Ih.update_geometry()
print_out("\t" + Ih.get_full_point_group() + "\n" )
|