/usr/share/nwchem/libraries/ccj-pvdz is in nwchem-data 6.3+r1-1build1.
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 | # ccJ-pVDZ EMSL Basis Set Exchange Library 3/15/13 10:19 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-pVDZ" SPHERICAL
H S
3434.6400000 0.0250607
143.1100000 0.9749393
H S
13.0100000 0.1193634
1.9620000 0.8806366
H S
0.4446000 1.0000000
H S
0.1220000 1.0000000
H P
7.2700000 1.0000000
H P
0.7270000 1.0000000
end
basis "He_ccJ-pVDZ" SPHERICAL
He S
10127.0400000 0.0250452
421.9600000 0.9749548
He S
38.3600000 0.1275443
5.7700000 0.8724557
He S
1.2400000 1.0000000
He S
0.2976000 1.0000000
He P
12.7500000 1.0000000
He P
1.2750000 1.0000000
end
basis "B_ccJ-pVDZ" SPHERICAL
B S
1307020.0000000 0.0014071
50270.0000000 0.0582512
4570.0000000 0.9403417
B S
685.9000000 0.0402247
156.5000000 0.2023862
44.4700000 0.7573890
B S
14.4800000 0.3775699
5.1310000 0.6224301
B S
1.8980000 1.0000000
B S
0.3329000 1.0000000
B S
0.1043000 1.0000000
B P
36.0060000 0.0114809
6.0010000 0.1380892
1.2410000 0.8504299
B P
0.3364000 1.0000000
B P
0.0953800 1.0000000
B D
1.3720000 1.0000000
B D
0.3430000 1.0000000
end
basis "C_ccJ-pVDZ" SPHERICAL
C S
1906190.0000000 0.0014070
73315.0000000 0.0582387
6665.0000000 0.9403543
C S
1000.0000000 0.0399666
228.0000000 0.2015755
64.7100000 0.7584579
C S
21.0600000 0.3797990
7.4950000 0.6202010
C S
2.7970000 1.0000000
C S
0.5215000 1.0000000
C S
0.1596000 1.0000000
C P
56.6340000 0.0110482
9.4390000 0.1444793
2.0020000 0.8444725
C P
0.5456000 1.0000000
C P
0.1517000 1.0000000
C D
2.2000000 1.0000000
C D
0.5500000 1.0000000
end
basis "N_ccJ-pVDZ" SPHERICAL
N S
2587156.0000000 0.0014069
99506.0000000 0.0582342
9046.0000000 0.9403589
N S
1357.0000000 0.0398601
309.3000000 0.2012109
87.7300000 0.7589289
N S
28.5600000 0.3832086
10.2100000 0.6167913
N S
3.8380000 1.0000000
N S
0.7466000 1.0000000
N S
0.2248000 1.0000000
N P
81.3000000 0.0107750
13.5500000 0.1478687
2.9170000 0.8413563
N P
0.7973000 1.0000000
N P
0.2185000 1.0000000
N D
3.2680000 1.0000000
N D
0.8170000 1.0000000
end
basis "O_ccJ-pVDZ" SPHERICAL
O S
3351920.0000000 0.0014072
128920.0000000 0.0582671
11720.0000000 0.9403257
O S
1759.0000000 0.0398440
400.8000000 0.2012606
113.7000000 0.7588954
O S
37.0300000 0.3867732
13.2700000 0.6132268
O S
5.0250000 1.0000000
O S
1.0130000 1.0000000
O S
0.3023000 1.0000000
O P
106.2000000 0.0108504
17.7000000 0.1506863
3.8540000 0.8384633
O P
1.0460000 1.0000000
O P
0.2753000 1.0000000
O D
4.7400000 1.0000000
O D
1.1850000 1.0000000
end
basis "F_ccJ-pVDZ" SPHERICAL
F S
4207060.0000000 0.0014070
161810.0000000 0.0582475
14710.0000000 0.9403455
F S
2207.0000000 0.0398251
502.8000000 0.2012282
142.6000000 0.7589468
F S
46.4700000 0.3899414
16.7000000 0.6100586
F S
6.3560000 1.0000000
F S
1.3160000 1.0000000
F S
0.3897000 1.0000000
F P
136.0200000 0.0108528
22.6700000 0.1524521
4.9770000 0.8366950
F P
1.3470000 1.0000000
F P
0.3471000 1.0000000
F D
6.5600000 1.0000000
F D
1.6400000 1.0000000
end
basis "Ne_ccJ-pVDZ" SPHERICAL
Ne S
5113680.0000000 0.0014070
196680.0000000 0.0582384
17880.0000000 0.9403546
Ne S
2683.0000000 0.0399070
611.5000000 0.2015361
173.5000000 0.7585569
Ne S
56.6400000 0.3934842
20.4200000 0.6065158
Ne S
7.8100000 1.0000000
Ne S
1.6530000 1.0000000
Ne S
0.4869000 1.0000000
Ne P
170.3400000 0.0108240
28.3900000 0.1535571
6.2700000 0.8356189
Ne P
1.6950000 1.0000000
Ne P
0.4317000 1.0000000
Ne D
8.8080000 1.0000000
Ne D
2.2020000 1.0000000
end
|