/usr/share/nwchem/libraries/ccj-pvqz is in nwchem-data 6.6+r27746-2.
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 | # ccJ-pVQZ EMSL Basis Set Exchange Library 3/15/13 10:17 AM
# Elements References
# -------- ----------
# H He B C N O F Ne: Udo Benedikt, Alexander A. Auer, Frank Jensen, Optimization of Augmentation Functions for Correlated Calculations of Spin-Spin Coupling Constants and Related Properties, J. Chem. Phys. 129, 064111 (2008).
#
basis "H_ccJ-pVQZ" SPHERICAL
H S
21816.9600000 0.0251443
909.0400000 0.9748557
H S
82.6400000 0.1101011
12.4100000 0.8898989
H S
2.8240000 1.0000000
H S
0.7977000 1.0000000
H S
0.2581000 1.0000000
H S
0.0898900 1.0000000
H P
22.9200000 1.0000000
H P
2.2920000 1.0000000
H P
0.8380000 1.0000000
H P
0.2920000 1.0000000
H D
4.1240000 1.0000000
H D
2.0620000 1.0000000
H D
0.6620000 1.0000000
H F
1.3970000 1.0000000
end
basis "He_ccJ-pVQZ" SPHERICAL
He S
139524.0000000 0.0251593
5813.5000000 0.9748407
He S
528.5000000 0.1096829
79.3100000 0.8903171
He S
18.0500000 1.0000000
He S
5.0850000 1.0000000
He S
1.6090000 1.0000000
He S
0.5363000 1.0000000
He S
0.1833000 1.0000000
He P
59.9400000 1.0000000
He P
5.9940000 1.0000000
He P
1.7450000 1.0000000
He P
0.5600000 1.0000000
He D
8.5980000 1.0000000
He D
4.2990000 1.0000000
He D
1.2230000 1.0000000
He F
2.6800000 1.0000000
end
basis "B_ccJ-pVQZ" SPHERICAL
B S
6826820.0000000 0.0014054
262570.0000000 0.0581351
23870.0000000 0.9404594
B S
3575.0000000 0.0359141
812.8000000 0.1868680
229.7000000 0.7772179
B S
74.6900000 0.2640937
26.8100000 0.7359063
B S
10.3200000 1.0000000
B S
4.1780000 1.0000000
B S
1.7270000 1.0000000
B S
0.4704000 1.0000000
B S
0.1896000 1.0000000
B S
0.0739400 1.0000000
B P
133.5600000 0.0077725
22.2600000 0.1186263
5.0580000 0.8736012
B P
1.4870000 1.0000000
B P
0.5071000 1.0000000
B P
0.1812000 1.0000000
B P
0.0646300 1.0000000
B D
4.4400000 1.0000000
B D
1.1100000 1.0000000
B D
0.4020000 1.0000000
B D
0.1450000 1.0000000
B F
0.8820000 1.0000000
B F
0.3110000 1.0000000
B G
0.6730000 1.0000000
end
basis "C_ccJ-pVQZ" SPHERICAL
C S
9718280.0000000 0.0014052
373780.0000000 0.0581096
33980.0000000 0.9404851
C S
5089.0000000 0.0358315
1157.0000000 0.1866481
326.6000000 0.7775204
C S
106.1000000 0.2646514
38.1100000 0.7353486
C S
14.7500000 1.0000000
C S
6.0350000 1.0000000
C S
2.5300000 1.0000000
C S
0.7355000 1.0000000
C S
0.2905000 1.0000000
C S
0.1111000 1.0000000
C P
207.0600000 0.0073580
34.5100000 0.1209553
7.9150000 0.8716868
C P
2.3680000 1.0000000
C P
0.8132000 1.0000000
C P
0.2890000 1.0000000
C P
0.1007000 1.0000000
C D
7.3920000 1.0000000
C D
1.8480000 1.0000000
C D
0.6490000 1.0000000
C D
0.2280000 1.0000000
C F
1.4190000 1.0000000
C F
0.4850000 1.0000000
C G
1.0110000 1.0000000
end
basis "N_ccJ-pVQZ" SPHERICAL
N S
13110240.0000000 0.0014055
504240.0000000 0.0581467
45840.0000000 0.9404477
N S
6868.0000000 0.0360418
1563.0000000 0.1871788
442.4000000 0.7767795
N S
144.3000000 0.2657884
52.1800000 0.7342116
N S
20.3400000 1.0000000
N S
8.3810000 1.0000000
N S
3.5290000 1.0000000
N S
1.0540000 1.0000000
N S
0.4118000 1.0000000
N S
0.1552000 1.0000000
N P
295.9800000 0.0070892
49.3300000 0.1212217
11.3700000 0.8716891
N P
3.4350000 1.0000000
N P
1.1820000 1.0000000
N P
0.4173000 1.0000000
N P
0.1428000 1.0000000
N D
11.3480000 1.0000000
N D
2.8370000 1.0000000
N D
0.9680000 1.0000000
N D
0.3350000 1.0000000
N F
2.0270000 1.0000000
N F
0.6850000 1.0000000
N G
1.4270000 1.0000000
end
basis "O_ccJ-pVQZ" SPHERICAL
O S
17566120.0000000 0.0014054
675620.0000000 0.0581337
61420.0000000 0.9404609
O S
9199.0000000 0.0358770
2091.0000000 0.1868227
590.9000000 0.7773003
O S
192.3000000 0.2642716
69.3200000 0.7357284
O S
26.9700000 1.0000000
O S
11.1000000 1.0000000
O S
4.6820000 1.0000000
O S
1.4280000 1.0000000
O S
0.5547000 1.0000000
O S
0.2067000 1.0000000
O P
380.5200000 0.0070307
63.4200000 0.1204660
14.6600000 0.8725033
O P
4.4590000 1.0000000
O P
1.5310000 1.0000000
O P
0.5302000 1.0000000
O P
0.1750000 1.0000000
O D
15.1000000 1.0000000
O D
3.7750000 1.0000000
O D
1.3000000 1.0000000
O D
0.4440000 1.0000000
O F
2.6660000 1.0000000
O F
0.8590000 1.0000000
O G
1.8460000 1.0000000
end
basis "F_ccJ-pVQZ" SPHERICAL
F S
21315580.0000000 0.0014057
819830.0000000 0.0581594
74530.0000000 0.9404350
F S
11170.0000000 0.0361781
2543.0000000 0.1877267
721.0000000 0.7760952
F S
235.9000000 0.2663464
85.6000000 0.7336536
F S
33.5500000 1.0000000
F S
13.9300000 1.0000000
F S
5.9150000 1.0000000
F S
1.8430000 1.0000000
F S
0.7124000 1.0000000
F S
0.2637000 1.0000000
F P
482.3400000 0.0069589
80.3900000 0.1197278
18.6300000 0.8733134
F P
5.6940000 1.0000000
F P
1.9530000 1.0000000
F P
0.6702000 1.0000000
F P
0.2166000 1.0000000
F D
20.0560000 1.0000000
F D
5.0140000 1.0000000
F D
1.7250000 1.0000000
F D
0.5860000 1.0000000
F F
3.5620000 1.0000000
F F
1.1480000 1.0000000
F G
2.3760000 1.0000000
end
basis "Ne_ccJ-pVQZ" SPHERICAL
Ne S
28577120.0000000 0.0014051
1099120.0000000 0.0580995
99920.0000000 0.9404953
Ne S
14960.0000000 0.0357043
3399.0000000 0.1862929
958.9000000 0.7780029
Ne S
311.2000000 0.2617079
111.7000000 0.7382921
Ne S
43.3200000 1.0000000
Ne S
17.8000000 1.0000000
Ne S
7.5030000 1.0000000
Ne S
2.3370000 1.0000000
Ne S
0.9001000 1.0000000
Ne S
0.3301000 1.0000000
Ne P
598.0800000 0.0069008
99.6800000 0.1191495
23.1500000 0.8739498
Ne P
7.1080000 1.0000000
Ne P
2.4410000 1.0000000
Ne P
0.8339000 1.0000000
Ne P
0.2662000 1.0000000
Ne D
25.8840000 1.0000000
Ne D
6.4710000 1.0000000
Ne D
2.2130000 1.0000000
Ne D
0.7470000 1.0000000
Ne F
4.6570000 1.0000000
Ne F
1.5240000 1.0000000
Ne G
2.9830000 1.0000000
end
|