/usr/share/ergo/basis/aug-cc-pVTZ-J is in ergo 3.4.0-2.
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 | $Basis = aug-cc-pVTZ-J
$Elements supported
$H C N O F S
$
$ REFERENCE P. F. Provasi, G. A. Aucar and S. P. A. Sauer, J. Chem. Phys. 115, 1324 (2001)
$ T. H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989)
$ R. A. Kendall, T. H. Dunning, Jr. and R. J. Harrison, J. Chem. Phys. 96, 6769 (1992)).
$
************************************************************************
a 1
$ HYDROGEN (9s,2p,1d) -> [5s,2p,1d]
$ HYDROGEN Diffuse (1s,1p)
$ S-TYPE FUNCTIONS
10 6 0
66145.0000000 0.4137D-06 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9950.0000000 0.3097D-05 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1496.0000000 0.00004256 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
225.0000000 0.0003665 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33.8700000 0.004709 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
5.0950000 0.03745 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.1590000 0.1536 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.3258000 0.2868 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.1027000 0.0 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.0252600 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
3 3 0
1.4070000 1.00000000 0.00000000 0.00000000
0.3880000 0.00000000 1.00000000 0.00000000
0.1020000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
1.0570000 1.00000000
a 6
$ CARBON (14s,5p,2d,1f) -> [8s,4p,2d,1f]
$ CARBON Diffuse (1s,1p,1d)
$ S-TYPE FUNCTIONS
15 9 0
16289729.0 0.4196D-07 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
2442668.0 0.3147D-06 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
366281.0 0.4349D-05 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
54924.0 0.00003761 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
8236.0000000 0.0004893 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
1235.0000000 0.004143 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
280.8000000 0.02103 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
79.2700000 0.08187 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
25.5900000 0.2345 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
8.9970000 0.4340 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
3.3190000 0.3446 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.9059000 0.04465 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.3643000 -0.01577 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 0.00000000 0.00000000
0.1285000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.0440200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
6 5 0
18.7100000 0.00964100 0.00000000 0.00000000 0.00000000 0.00000000
4.1330000 0.05747000 0.00000000 0.00000000 0.00000000 0.00000000
1.2000000 0.19090000 1.00000000 0.00000000 0.00000000 0.00000000
0.3827000 0.29730000 0.00000000 1.00000000 0.00000000 0.00000000
0.1209000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.0356900 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
3 3 0
1.0970000 1.00000000 0.00000000 0.00000000
0.3180000 0.00000000 1.00000000 0.00000000
0.1000000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
1 1 0
0.7610000 1.00000000
a 7
$ NITROGEN (14s,5p,2d,1f) -> [8s,4p,2d,1f]
$ NITROGEN Diffuse (1s,1p,1d)
$ S-TYPE FUNCTIONS
15 9 0
22610777.0 0.4127D-07 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
3389636.0 0.3096D-06 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
508148.0 0.4282D-05 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
76177.0 0.00003702 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
11420.000000 0.0004820 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
1712.000000 0.004081 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
389.300000 0.02073 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
110.000000 0.08078 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
35.570000 0.2329 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
12.540000 0.4335 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
4.644000 0.3464 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 0.00000000
1.293000 0.04417 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.511800 -0.01177 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 0.00000000 0.00000000
0.1787000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.0576000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
6 5 0
26.6300000 0.01039000 0.00000000 0.00000000 0.00000000 0.00000000
5.9480000 0.06324000 0.00000000 0.00000000 0.00000000 0.00000000
1.7420000 0.20550000 1.00000000 0.00000000 0.00000000 0.00000000
0.5550000 0.30680000 0.00000000 1.00000000 0.00000000 0.00000000
0.1725000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.0491000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
3 3 0
1.6540000 1.00000000 0.00000000 0.00000000
0.4690000 0.00000000 1.00000000 0.00000000
0.1510000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
1 1 0
1.0930000 1.00000000
a 8
$ OXYGEN (14s,5p,2d,1f) -> [8s,4p,2d,1f]
$ OXYGEN Diffuse (1s,1p,1d)
$ S-TYPE FUNCTIONS
15 9 0
30307833.0 0.4018D-07 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
4545186.0 0.3012D-06 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
681629.0 0.4163D-05 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
102222.0 0.00003599 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
15330.0000000 0.0004683 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
2299.0000000 0.003965 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
522.4000000 0.02020 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
147.3000000 0.07923 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
47.5500000 0.2305 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
16.7600000 0.4332 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
6.2070000 0.3495 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 0.00000000
1.7520000 0.04488 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.6882000 -0.01119 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 0.00000000 0.00000000
0.2384000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.0737600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
6 5 0
34.4600000 0.01193000 0.00000000 0.00000000 0.00000000 0.00000000
7.7490000 0.07277000 0.00000000 0.00000000 0.00000000 0.00000000
2.2800000 0.22880000 1.00000000 0.00000000 0.00000000 0.00000000
0.7156000 0.33740000 0.00000000 1.00000000 0.00000000 0.00000000
0.2140000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.0597400 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
3 3 0
2.3140000 1.00000000 0.00000000 0.00000000
0.6450000 0.00000000 1.00000000 0.00000000
0.2140000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
1 1 0
1.4280000 1.00000000
a 9
$ FLUORINE (14s,5p,2d,1f) -> [8s,4p,2d,1f]
$ FLUORINE Diffuse (1s,1p,1d)
$ S-TYPE FUNCTIONS
15 9
38624049.0 0.4002D-07 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
5789645.0 0.3000D-06 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
867853.0 0.4152D-05 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
130088.0 0.00003589 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
19500.0 0.0004675 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
2923.0 0.003959 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
664.5 0.02016 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
187.5 0.07907 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
60.62 0.2303 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
21.42 0.4331 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
7.95 0.3493 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 0.00000000
2.257 0.04507 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.8815 -0.01112 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 0.00000000 0.00000000
0.3041 0.0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.09158 0.0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
6 5 0
43.8800000 0.01602000 0.00000000 0.00000000 0.00000000 0.00000000
9.9260000 0.10050000 0.00000000 0.00000000 0.00000000 0.00000000
2.9300000 0.30270000 1.00000000 0.00000000 0.00000000 0.00000000
0.9132000 0.47140300 0.00000000 1.00000000 0.00000000 0.00000000
0.2672000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.0736100 0.00000000 0.0000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
3 3 0
3.1070000 1.00000000 0.00000000 0.00000000
0.8550000 0.00000000 1.00000000 0.00000000
0.2920000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
1 1 0
1.9170000 1.00000000
a 16
$ SULFUR (16s,9p,5d,1f) -> [9s,6p,5d,1f]
$ SULFUR Diffuse (1s,1p,1d)
$ S-TYPE FUNCTIONS
17 10 0
742396769.0 0.4264D-08 -0.1178D-08 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000
111230523.0 0.3185D-07 -0.8783D-08 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000
16665252.0 0.4429D-06 -0.1224D-06 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000
2496892.0 0.3819D-05 -0.1053D-05 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000
374100.0000 0.00004994 -0.00001380 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000
56050.0000 0.0004247 -0.0001172 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000
12760.0000 0.002203 -0.0006101 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000
3615.0000 0.009197 -0.002554 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000
1183.0000 0.03211 -0.009080 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000
428.8000 0.09468 -0.02770 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000
167.8000 0.2236 -0.07195 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000
69.4700 0.3744 -0.1464 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000
29.8400 0.3291 -0.1949 1.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000
12.7200 0.08477 0.007788 0.00000000 1.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000
5.2440 0.0003640 0.5167 0.00000000 0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000
2.2190 0.001773 0.5411 0.00000000 0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000 0.00000000
0.7767 -0.0008605 0.07188 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 0.00000000 0.00000000 0.00000000
0.3490000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000 0.00000000
0.1322000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 1.00000000 0.00000000
0.0497000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
10 7 0
574.4000000 0.002426 -0.0005919 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
135.8000000 0.01930 -0.004707 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
43.1900000 0.08869 -0.02222 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
15.8700000 0.2550 -0.06525 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
6.2080000 0.4348 -0.1186 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
2.4830000 0.3543 -0.09134 1.00000000 0.00000000 0.00000000 0.00000000
0.00000000
0.8688000 0.06134 0.2150 0.00000000 1.00000000 0.00000000 0.00000000
0.00000000
0.3229000 0.0 0.0 0.00000000 0.00000000 1.00000000 0.00000000
0.00000000
0.1098000 0.0 0.0 0.00000000 0.00000000 0.00000000 1.00000000
0.00000000
0.0351000 0.0 0.0 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000
$ D-TYPE FUNCTIONS
6 6 0
23.1142 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7.5918 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2.4935 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.2690000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.8190000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.1010000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
1 1 0
0.5570000 1.00000000
|