/usr/share/nwchem/libraries/pv6z 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 | # pV6Z EMSL Basis Set Exchange Library 3/15/13 10:18 AM
# Elements References
# -------- ----------
# H: T. H. Dunning, Jr., (to be published).
# C: A.D. Pradhan, H. Partridge and C.W. Bauschlicher, Jr., J. Chem.
# Phys. 101, 3857 (1994) with correction to the p set.
# O: (s,p) set from H. Partridge, (d,f,g) from T.H. Dunning, Jr.,
# (h,i) from D. Feller.
# N: C.W. Bauschlicher, Jr. and H. Partridge, J. Chem. Phys. 100,
# 4329 (1994).
#
basis "H_pV6Z" SPHERICAL
H S
1776.7755600 0.0000440
254.0177120 0.0003720
54.6980390 0.0020940
15.0183440 0.0088630
4.91507800 0.0305400
H S
1.79492400 1.0000000
H S
0.71071600 1.0000000
H S
0.30480200 1.0000000
H S
0.13804600 1.0000000
H S
0.06215700 1.0000000
H P
4.3950000 1.0000000
H P
1.9950000 1.0000000
H P
0.9060000 1.0000000
H P
0.4110000 1.0000000
H P
0.1866000 1.0000000
H D
4.9740000 1.0000000
H D
2.2150000 1.0000000
H D
0.9860000 1.0000000
H D
0.4390000 1.0000000
H F
3.6650000 1.0000000
H F
1.6190000 1.0000000
H F
0.7150000 1.0000000
H G
3.4480000 1.0000000
H G
1.3120000 1.0000000
H H
2.7580000 1.0000000
end
basis "C_pV6Z" SPHERICAL
C S
312229.0000000 0.0000060 0.0000010
46749.6900000 0.0000440 0.0000090
10638.5500000 0.0002320 0.0000490
3013.2870000 0.0009790 0.0002090
983.0464000 0.0035500 0.0007600
354.8877000 0.0114390 0.0024540
138.4034000 0.0330020 0.0072020
57.3618400 0.0839960 0.0187950
24.9283800 0.1806840 0.0432490
11.2296400 0.3049890 0.0826210
5.2015490 0.3412880 0.1285180
C S
2.4265640 1.0000000
C S
0.9673440 1.0000000
C S
0.4455990 1.0000000
C S
0.1971220 1.0000000
C S
0.0863470 1.0000000
C P
478.6415000 0.0000620
113.4184000 0.0005370
36.8162300 0.0029260
13.9649200 0.0115030
5.7807870 0.0357210
2.5435940 0.0931200
C P
1.1737790 1.0000000
C P
0.5536750 1.0000000
C P
0.2621730 1.0000000
C P
0.1236170 1.0000000
C P
0.0566710 1.0000000
C D
5.5584000 1.0000000
C D
2.3160000 1.0000000
C D
0.9650000 1.0000000
C D
0.4020830 1.0000000
C D
0.1675350 1.0000000
C F
2.8629090 1.0000000
C F
1.1928790 1.0000000
C F
0.4970330 1.0000000
C F
0.2070970 1.0000000
C G
3.1260000 1.0000000
C G
1.3400000 1.0000000
C G
0.5583330 1.0000000
C H
1.9055100 1.0000000
C H
0.7939620 1.0000000
C I
1.5090000 1.0000000
end
basis "N_pV6Z" SPHERICAL
N S
432381.1000000 0.0000060 0.0000010
64743.4200000 0.0000430 0.0000100
14733.7000000 0.0002290 0.0000500
4173.2540000 0.0009650 0.0002130
1361.4770000 0.0035000 0.0007750
491.5049000 0.0112840 0.0025040
191.6857000 0.0325990 0.0073620
79.4549900 0.0832300 0.0192860
34.5496800 0.1799300 0.0446990
15.5867300 0.3049550 0.0860480
7.2354440 0.3411590 0.1332490
N S
3.3837390 1.0000000
N S
1.3697280 1.0000000
N S
0.6250890 1.0000000
N S
0.2748190 1.0000000
N S
0.1192090 1.0000000
N P
673.5556000 0.0000640
159.5845000 0.0005620
51.8017000 0.0030850
19.6734300 0.0122980
8.1753450 0.0386250
3.6161310 0.0998150
N P
1.6734140 1.0000000
N P
0.7892460 1.0000000
N P
0.3723390 1.0000000
N P
0.1740380 1.0000000
N P
0.0786810 1.0000000
N D
7.6780800 1.0000000
N D
3.1992000 1.0000000
N D
1.3330000 1.0000000
N D
0.5554170 1.0000000
N D
0.2314240 1.0000000
N F
4.0080730 1.0000000
N F
1.6700300 1.0000000
N F
0.6958460 1.0000000
N F
0.2899360 1.0000000
N G
4.0632000 1.0000000
N G
1.6930000 1.0000000
N G
0.7054170 1.0000000
N H
2.7792530 1.0000000
N H
1.1580220 1.0000000
N I
2.2220000 1.0000000
end
basis "O_pV6Z" SPHERICAL
O S
570979.8000000 0.0000060 -0.0000010
85496.9000000 0.0000430 -0.0000100
19456.6500000 0.0002270 -0.0000510
5511.0300000 0.0009570 -0.0002170
1797.9190000 0.0034720 -0.0007910
649.0677000 0.0111960 -0.0025590
253.1386000 0.0323750 -0.0075300
104.9379000 0.0828350 -0.0197820
45.6503600 0.1796680 -0.0460860
20.6176200 0.3052010 -0.0891890
9.5867590 0.3408890 -0.1375500
O S
4.4925100 1.0000000
O S
1.8369430 1.0000000
O S
0.8348030 1.0000000
O S
0.3657220 1.0000000
O S
0.1570340 1.0000000
O P
525.7638000 0.0001670
124.6306000 0.0014330
40.3430000 0.0075480
15.1783100 0.0286010
6.2450390 0.0843610
O P
2.7326240 1.0000000
O P
1.2272000 1.0000000
O P
0.5491900 1.0000000
O P
0.2417760 1.0000000
O P
0.1025050 1.0000000
O D
7.7002000 1.0000000
O D
3.3625000 1.0000000
O D
1.4684000 1.0000000
O D
0.6412000 1.0000000
O D
0.2800000 1.0000000
O F
6.2537000 1.0000000
O F
2.7084000 1.0000000
O F
1.1729000 1.0000000
O F
0.5080000 1.0000000
O G
5.0017000 1.0000000
O G
2.1158000 1.0000000
O G
0.8950000 1.0000000
O H
4.0207000 1.0000000
O H
1.5530000 1.0000000
O I
2.6000000 1.0000000
end
|