/usr/share/psi/basis/d-aug-cc-pv6z.gbs 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 | spherical
!
! cc-pV6Z EMSL Basis Set Exchange Library 8/12/10 2:32 AM
! Elements References
! -------- ----------
! H: K.A. Peterson, D.E. Woon and T. H. Dunning, Jr., (to be published).
! B - Ne: A. K. Wilson, T. v. Mourik and T. H. Dunning, Jr., J. Mol. Struct.
! (THEOCHEM) 388, 339 (1997).
! S: J.G. Hill, S. Mazumder, and K.A. Peterson, Correlation consistent basis sets
! for molecular core-valence effects with explicitly correlated wave functions:
! the atoms B-Ne and Al-Ar, Journal of Chemical Physics 132, 054108 (2010).
!
!
! aug-cc-pV6Z Diffuse EMSL Basis Set Exchange Library 8/19/10 12:11 PM
! Elements References
! -------- ---------
! H : K.A. Peterson, D.E. Woon (unpublished)
! B - O: A.K. Wilson, T. van Mourik and T.H. Dunning, Jr. J. Mol. Struct.
! (THEOCHEM) 388, 339 (1997).
! Cl:
!
!
! merged from cc-pv6z.gbs and diffuse-aug-cc-pv6z.gbs at Wed, 02:17 Aug 25, 2010
!
!
! d-aug-cc-pV6Z Diffuse EMSL Basis Set Exchange Library 8/20/10 2:30 PM
! Elements References
! -------- ---------
! H : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
! B - O:
!
!
! merged from aug-cc-pv6z.gbs and diffuse-d-aug-cc-pv6z.gbs at Wed, 02:17 Aug 25, 2010
!
****
H 0
S 5 1.00
1776.7755600 0.0000440
254.0177120 0.0003720
54.6980390 0.0020940
15.0183440 0.0088630
4.91507800 0.0305400
S 1 1.00
1.79492400 1.0000000
S 1 1.00
0.71071600 1.0000000
S 1 1.00
0.30480200 1.0000000
S 1 1.00
0.13804600 1.0000000
S 1 1.00
0.06215700 1.0000000
P 1 1.00
8.6490000 1.0000000
P 1 1.00
3.4300000 1.0000000
P 1 1.00
1.3600000 1.0000000
P 1 1.00
0.5390000 1.0000000
P 1 1.00
0.2140000 1.0000000
D 1 1.00
4.4530000 1.0000000
D 1 1.00
1.9580000 1.0000000
D 1 1.00
0.8610000 1.0000000
D 1 1.00
0.3780000 1.0000000
F 1 1.00
4.1000000 1.0000000
F 1 1.00
1.7800000 1.0000000
F 1 1.00
0.7730000 1.0000000
G 1 1.00
3.1990000 1.0000000
G 1 1.00
1.3260000 1.0000000
H 1 1.00
2.6530000 1.0000000
S 1 1.00
0.0189000 1.0000000
P 1 1.00
0.0670000 1.0000000
D 1 1.00
0.1260000 1.0000000
F 1 1.00
0.2450000 1.0000000
G 1 1.00
0.4070000 1.0000000
H 1 1.00
0.6820000 1.0000000
S 1 1.00
0.0057500 1.0000000
P 1 1.00
0.0210000 1.0000000
D 1 1.00
0.0420000 1.0000000
F 1 1.00
0.0777000 1.0000000
G 1 1.00
0.1250000 1.0000000
H 1 1.00
0.1750000 1.0000000
****
B 0
S 11 1.00
210400.0000000 0.00000583
31500.0000000 0.00004532
7169.0000000 0.00023838
2030.0000000 0.00100570
662.5000000 0.00364496
239.2000000 0.01173628
93.2600000 0.03380702
38.6400000 0.08556593
16.7800000 0.18260322
7.5410000 0.30583760
3.4820000 0.34080347
S 11 1.00
210400.0000000 -0.00000118
31500.0000000 -0.00000915
7169.0000000 -0.00004819
2030.0000000 -0.00020306
662.5000000 -0.00073917
239.2000000 -0.00238603
93.2600000 -0.00698654
38.6400000 -0.01811594
16.7800000 -0.04123129
7.5410000 -0.07781353
3.4820000 -0.12123181
S 1 1.00
1.6180000 1.0000000
S 1 1.00
0.6270000 1.0000000
S 1 1.00
0.2934000 1.0000000
S 1 1.00
0.1310000 1.0000000
S 1 1.00
0.0581500 1.0000000
P 5 1.00
192.5000000 0.00013490
45.6400000 0.00114741
14.7500000 0.00584793
5.5030000 0.02117091
2.2220000 0.06266872
P 1 1.00
0.9590000 1.0000000
P 1 1.00
0.4314000 1.0000000
P 1 1.00
0.1969000 1.0000000
P 1 1.00
0.0903300 1.0000000
P 1 1.00
0.0406600 1.0000000
D 1 1.00
2.8860000 1.0000000
D 1 1.00
1.2670000 1.0000000
D 1 1.00
0.5560000 1.0000000
D 1 1.00
0.2440000 1.0000000
D 1 1.00
0.1070000 1.0000000
F 1 1.00
1.6510000 1.0000000
F 1 1.00
0.8002000 1.0000000
F 1 1.00
0.3878000 1.0000000
F 1 1.00
0.1880000 1.0000000
G 1 1.00
1.6469000 1.0000000
G 1 1.00
0.7889000 1.0000000
G 1 1.00
0.3779000 1.0000000
H 1 1.00
1.3120000 1.0000000
H 1 1.00
0.5806000 1.0000000
I 1 1.00
0.9847000 1.0000000
S 1 1.00
0.0230000 1.0000000
P 1 1.00
0.0136500 1.0000000
D 1 1.00
0.0392000 1.0000000
F 1 1.00
0.0733000 1.0000000
G 1 1.00
0.1620000 1.0000000
H 1 1.00
0.2880000 1.0000000
I 1 1.00
0.5000000 1.0000000
S 1 1.00
0.0091000 1.0000000
P 1 1.00
0.0045800 1.0000000
D 1 1.00
0.0144000 1.0000000
F 1 1.00
0.0286000 1.0000000
G 1 1.00
0.0694000 1.0000000
H 1 1.00
0.1430000 1.0000000
****
C 0
S 11 1.00
312100.0000000 0.00000567
46740.0000000 0.00004410
10640.0000000 0.00023190
3013.0000000 0.00097897
982.8000000 0.00355163
354.8000000 0.01144061
138.4000000 0.03299855
57.3500000 0.08405347
24.9200000 0.18067613
11.2300000 0.30491140
5.2010000 0.34141570
S 11 1.00
312100.0000000 -0.00000121
46740.0000000 -0.00000939
10640.0000000 -0.00004947
3013.0000000 -0.00020857
982.8000000 -0.00076015
354.8000000 -0.00245469
138.4000000 -0.00720153
57.3500000 -0.01880742
24.9200000 -0.04325001
11.2300000 -0.08259733
5.2010000 -0.12857592
S 1 1.00
2.4260000 1.0000000
S 1 1.00
0.9673000 1.0000000
S 1 1.00
0.4456000 1.0000000
S 1 1.00
0.1971000 1.0000000
S 1 1.00
0.0863500 1.0000000
P 5 1.00
295.2000000 0.00014249
69.9800000 0.00122010
22.6400000 0.00633696
8.4850000 0.02351875
3.4590000 0.06990447
P 1 1.00
1.5040000 1.0000000
P 1 1.00
0.6783000 1.0000000
P 1 1.00
0.3087000 1.0000000
P 1 1.00
0.1400000 1.0000000
P 1 1.00
0.0617800 1.0000000
D 1 1.00
4.5420000 1.0000000
D 1 1.00
1.9790000 1.0000000
D 1 1.00
0.8621000 1.0000000
D 1 1.00
0.3756000 1.0000000
D 1 1.00
0.1636000 1.0000000
F 1 1.00
2.6310000 1.0000000
F 1 1.00
1.2550000 1.0000000
F 1 1.00
0.5988000 1.0000000
F 1 1.00
0.2857000 1.0000000
G 1 1.00
2.6520000 1.0000000
G 1 1.00
1.2040000 1.0000000
G 1 1.00
0.5470000 1.0000000
H 1 1.00
2.0300000 1.0000000
H 1 1.00
0.8511000 1.0000000
I 1 1.00
1.4910000 1.0000000
S 1 1.00
0.0354000 1.0000000
P 1 1.00
0.0237600 1.0000000
D 1 1.00
0.0636000 1.0000000
F 1 1.00
0.1180000 1.0000000
G 1 1.00
0.2540000 1.0000000
H 1 1.00
0.4510000 1.0000000
I 1 1.00
0.7760000 1.0000000
S 1 1.00
0.0145000 1.0000000
P 1 1.00
0.0091000 1.0000000
D 1 1.00
0.0247000 1.0000000
F 1 1.00
0.0487000 1.0000000
G 1 1.00
0.1180000 1.0000000
H 1 1.00
0.2390000 1.0000000
****
N 0
S 11 1.00
432300.0000000 0.00000559
64700.0000000 0.00004351
14720.0000000 0.00022893
4170.0000000 0.00096502
1361.0000000 0.00350219
491.2000000 0.01129212
191.6000000 0.03261283
79.4100000 0.08329727
34.5300000 0.17998566
15.5800000 0.30500351
7.2320000 0.34115932
S 11 1.00
432300.0000000 -0.00000123
64700.0000000 -0.00000958
14720.0000000 -0.00005051
4170.0000000 -0.00021264
1361.0000000 -0.00077534
491.2000000 -0.00250624
191.6000000 -0.00736529
79.4100000 -0.01930167
34.5300000 -0.04471738
15.5800000 -0.08606647
7.2320000 -0.13329627
S 1 1.00
3.3820000 1.0000000
S 1 1.00
1.3690000 1.0000000
S 1 1.00
0.6248000 1.0000000
S 1 1.00
0.2747000 1.0000000
S 1 1.00
0.1192000 1.0000000
P 5 1.00
415.9000000 0.00014841
98.6100000 0.00127634
31.9200000 0.00670242
12.0000000 0.02526170
4.9190000 0.07518943
P 1 1.00
2.1480000 1.0000000
P 1 1.00
0.9696000 1.0000000
P 1 1.00
0.4399000 1.0000000
P 1 1.00
0.1978000 1.0000000
P 1 1.00
0.0860300 1.0000000
D 1 1.00
6.7170000 1.0000000
D 1 1.00
2.8960000 1.0000000
D 1 1.00
1.2490000 1.0000000
D 1 1.00
0.5380000 1.0000000
D 1 1.00
0.2320000 1.0000000
F 1 1.00
3.8290000 1.0000000
F 1 1.00
1.7950000 1.0000000
F 1 1.00
0.8410000 1.0000000
F 1 1.00
0.3940000 1.0000000
G 1 1.00
3.8560000 1.0000000
G 1 1.00
1.7020000 1.0000000
G 1 1.00
0.7510000 1.0000000
H 1 1.00
2.8750000 1.0000000
H 1 1.00
1.1700000 1.0000000
I 1 1.00
2.0990000 1.0000000
S 1 1.00
0.0471400 1.0000000
P 1 1.00
0.0315000 1.0000000
D 1 1.00
0.0874000 1.0000000
F 1 1.00
0.1510000 1.0000000
G 1 1.00
0.3260000 1.0000000
H 1 1.00
0.5870000 1.0000000
I 1 1.00
1.0410000 1.0000000
S 1 1.00
0.0186000 1.0000000
P 1 1.00
0.0115000 1.0000000
D 1 1.00
0.0329000 1.0000000
F 1 1.00
0.0579000 1.0000000
G 1 1.00
0.1420000 1.0000000
H 1 1.00
0.2950000 1.0000000
****
O 0
S 11 1.00
570800.0000000 0.00000555
85480.0000000 0.00004311
19460.0000000 0.00022667
5512.0000000 0.00095637
1798.0000000 0.00347320
648.9000000 0.01119778
253.1000000 0.03238766
104.9000000 0.08285977
45.6500000 0.17958381
20.6200000 0.30522110
9.5870000 0.34089349
S 11 1.00
570800.0000000 -0.00000126
85480.0000000 -0.00000977
19460.0000000 -0.00005148
5512.0000000 -0.00021696
1798.0000000 -0.00079162
648.9000000 -0.00255900
253.1000000 -0.00753313
104.9000000 -0.01978897
45.6500000 -0.04606288
20.6200000 -0.08919560
9.5870000 -0.13754216
S 1 1.00
4.4930000 1.0000000
S 1 1.00
1.8370000 1.0000000
S 1 1.00
0.8349000 1.0000000
S 1 1.00
0.3658000 1.0000000
S 1 1.00
0.1570000 1.0000000
P 5 1.00
525.6000000 0.00016664
124.6000000 0.00143336
40.3400000 0.00754762
15.1800000 0.02859456
6.2450000 0.08438858
P 1 1.00
2.7320000 1.0000000
P 1 1.00
1.2270000 1.0000000
P 1 1.00
0.5492000 1.0000000
P 1 1.00
0.2418000 1.0000000
P 1 1.00
0.1025000 1.0000000
D 1 1.00
8.2530000 1.0000000
D 1 1.00
3.5970000 1.0000000
D 1 1.00
1.5680000 1.0000000
D 1 1.00
0.6840000 1.0000000
D 1 1.00
0.2980000 1.0000000
F 1 1.00
5.4300000 1.0000000
F 1 1.00
2.4160000 1.0000000
F 1 1.00
1.0750000 1.0000000
F 1 1.00
0.4780000 1.0000000
G 1 1.00
5.2110000 1.0000000
G 1 1.00
2.1900000 1.0000000
G 1 1.00
0.9200000 1.0000000
H 1 1.00
3.8720000 1.0000000
H 1 1.00
1.5050000 1.0000000
I 1 1.00
2.7730000 1.0000000
S 1 1.00
0.0593500 1.0000000
P 1 1.00
0.0338000 1.0000000
D 1 1.00
0.1150000 1.0000000
F 1 1.00
0.1950000 1.0000000
G 1 1.00
0.4060000 1.0000000
H 1 1.00
0.7480000 1.0000000
I 1 1.00
1.3450000 1.0000000
S 1 1.00
0.0224000 1.0000000
P 1 1.00
0.0111000 1.0000000
D 1 1.00
0.0444000 1.0000000
F 1 1.00
0.0796000 1.0000000
G 1 1.00
0.1790000 1.0000000
H 1 1.00
0.3720000 1.0000000
****
|