/usr/share/ergo/basis/4-31G 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 | $ Basis = 4-31G
$ Elements supported
$ H He Li Be B C N O F Ne P S Cl
$
$ REFERENCE
$ Elements References
$ -------- ----------
$ H, C - F: R. Ditchfield, W.J. Hehre and J.A. Pople,
$ J. Chem. Phys. 54, 724 (1971).
$ He, Ne: Gaussian 90
$ Li, Be: These are actually 5-21G basis sets.
$ Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre,
$ J. Am. Chem. Soc. 104, 2797 (1983).
$
a 1
$ HYDROGEN (4s) -> [2s]
$ S-TYPE FUNCTIONS
4 2 0
18.7311370 0.03349460 0.00000000
2.8253944 0.23472690 0.00000000
0.6401217 0.81375730 0.00000000
0.1612778 0.00000000 1.00000000
a 2
$ HELIUM (4s) -> [2s]
$ S-TYPE FUNCTIONS
4 2 0
38.4216340 0.02376600 0.00000000
5.7780300 0.15467900 0.00000000
1.2417740 0.46963000 0.00000000
0.2979640 0.00000000 1.00000000
a 3
$ LITHIUM (8s,3p) -> [3s,2p]
$ S-TYPE FUNCTIONS
8 3 0
275.3944400 0.00612190 0.00000000 0.00000000
41.4351750 0.04511300 0.00000000 0.00000000
9.3669938 0.19269420 0.00000000 0.00000000
2.5377253 0.46854420 0.00000000 0.00000000
0.7466365 0.44060750 0.00000000 0.00000000
0.7345643 0.00000000 -0.25253680 0.00000000
0.0871980 0.00000000 1.09734080 0.00000000
0.0404387 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
3 2 0
0.7345643 0.14359170 0.00000000
0.0871980 0.94780310 0.00000000
0.0404387 0.00000000 1.00000000
A 4
$ BERYLLIUM (8s,3p) -> [3s,2p]
$ S-TYPE FUNCTIONS
8 3 0
275.3944400 0.00612180 0.00000000 0.00000000
41.4351750 0.04511300 0.00000000 0.00000000
9.3669938 0.19269420 0.00000000 0.00000000
2.5377253 0.46854420 0.00000000 0.00000000
0.7466365 0.44060750 0.00000000 0.00000000
0.7345643 0.00000000 -0.25253680 0.00000000
0.0871980 0.00000000 1.09734080 0.00000000
0.0404387 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
3 2 0
0.7345643 0.14359170 0.00000000
0.0871980 0.94780310 0.00000000
0.0404387 0.00000000 1.00000000
A 5
$ BORON (8s,4p) -> [3s,2p]
$ S-TYPE FUNCTIONS
8 3 0
330.7528500 0.01799420 0.00000000 0.00000000
49.8438650 0.12469370 0.00000000 0.00000000
11.1170540 0.43433540 0.00000000 0.00000000
2.9227243 0.56097940 0.00000000 0.00000000
5.6812646 0.00000000 -0.13038710 0.00000000
1.4544046 0.00000000 -0.25143440 0.00000000
0.4283786 0.00000000 1.20512920 0.00000000
0.1442192 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
4 2 0
5.6812646 0.06374290 0.00000000
1.4544046 0.27613310 0.00000000
0.4283786 0.77738660 0.00000000
0.1442192 0.00000000 1.00000000
A 6
$ CARBON (8S,4P) -> [3S,2P]
$ S-TYPE FUNCTIONS
8 3 0
486.9669300 0.01772580 0.00000000 0.00000000
73.3710940 0.12347870 0.00000000 0.00000000
16.4134580 0.43387540 0.00000000 0.00000000
4.3449836 0.56150420 0.00000000 0.00000000
8.6735253 0.00000000 -0.12138370 0.00000000
2.0966193 0.00000000 -0.22733850 0.00000000
0.6046513 0.00000000 1.18517390 0.00000000
0.1835578 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
4 2 0
8.6735253 0.06354540 0.00000000
2.0966193 0.29826780 0.00000000
0.6046513 0.76210320 0.00000000
0.1835578 0.00000000 1.00000000
a 7
$ NITROGEN (8S,4P) -> [3S,2P]
$ S-TYPE FUNCTIONS
8 3 0
671.2795000 0.01759830 0.00000000 0.00000000
101.2017000 0.12284600 0.00000000 0.00000000
22.6999700 0.43378200 0.00000000 0.00000000
6.0406090 0.56141800 0.00000000 0.00000000
12.3936000 0.00000000 -0.11748900 0.00000000
2.9223830 0.00000000 -0.21399400 0.00000000
0.8325280 0.00000000 1.17450200 0.00000000
0.2259640 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
4 2 0
12.3936000 0.06402000 0.00000000
2.9223830 0.31120300 0.00000000
0.8325280 0.75274800 0.00000000
0.2259640 0.00000000 1.00000000
a 8
$ OXYGEN (8S,4P) -> [3S,2P]
$ S-TYPE FUNCTIONS
8 3 0
883.2728600 0.01755060 0.00000000 0.00000000
133.1292800 0.12282920 0.00000000 0.00000000
29.9064080 0.43488360 0.00000000 0.00000000
7.9786772 0.56001080 0.00000000 0.00000000
16.1944470 0.00000000 -0.11340100 0.00000000
3.7800860 0.00000000 -0.17728650 0.00000000
1.0709836 0.00000000 1.15040790 0.00000000
0.2838798 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
4 2 0
16.1944470 0.06854530 0.00000000
3.7800860 0.33122540 0.00000000
1.0709836 0.73460790 0.00000000
0.2838798 0.00000000 1.00000000
a 9
$ FLUORINE (8S,4P) -> [3S,2P]
$ S-TYPE FUNCTIONS
8 3 0
1126.1630000 0.01747580 0.00000000 0.00000000
169.7432000 0.12252300 0.00000000 0.00000000
38.1815100 0.43499900 0.00000000 0.00000000
10.2120400 0.55981200 0.00000000 0.00000000
21.4953700 0.00000000 -0.11105700 0.00000000
4.9897780 0.00000000 -0.16832200 0.00000000
1.4035740 0.00000000 1.14362600 0.00000000
0.3730318 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
4 2 0
21.4953700 0.06988800 0.00000000
4.9897780 0.33938800 0.00000000
1.4035740 0.72795900 0.00000000
0.3730318 0.00000000 1.00000000
a 10
$ NEON (8S,4P) -> [3S,2P]
$ S-TYPE FUNCTIONS
8 3 0
1397.9321000 0.01742381 0.00000000 0.00000000
210.7697800 0.12227275 0.00000000 0.00000000
47.4672570 0.43501423 0.00000000 0.00000000
12.7226260 0.55971464 0.00000000 0.00000000
27.2130330 0.00000000 -0.10960944 0.00000000
6.2941344 0.00000000 -0.16412489 0.00000000
1.7600513 0.00000000 1.14015159 0.00000000
0.4618670 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
4 2 0
27.2130330 0.07044031 0.00000000
6.2941344 0.34399305 0.00000000
1.7600513 0.72451496 0.00000000
0.4618670 0.00000000 1.00000000
a 15
$ PHOSPHORUS (12s,8p) -> [4s,3p]
$ S-TYPE FUNCTIONS
12 4 0
3018.6718000 0.01852130 0.00000000 0.00000000 0.00000000
455.1271200 0.12990490 0.00000000 0.00000000 0.00000000
102.3147300 0.45510030 0.00000000 0.00000000 0.00000000
27.6178470 0.53313190 0.00000000 0.00000000 0.00000000
114.4294000 0.00000000 -0.02475020 0.00000000 0.00000000
26.5822960 0.00000000 -0.13509240 0.00000000 0.00000000
7.8718889 0.00000000 0.22773610 0.00000000 0.00000000
2.4878573 0.00000000 0.87559310 0.00000000 0.00000000
50.7506190 0.00000000 0.00000000 -0.04511920 0.00000000
1.6728624 0.00000000 0.00000000 -0.85047300 0.00000000
0.6210974 0.00000000 0.00000000 0.15962860 0.00000000
0.1670160 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
8 3 0
114.4294000 0.02741400 0.00000000 0.00000000
26.5822960 0.16907910 0.00000000 0.00000000
7.8718889 0.46910210 0.00000000 0.00000000
2.4878573 0.51815310 0.00000000 0.00000000
50.7506190 0.00000000 0.00377910 0.00000000
1.6728624 0.00000000 -0.04634380 0.00000000
0.6210974 0.00000000 0.10339440 0.00000000
0.1670160 0.00000000 0.00000000 1.00000000
a 16
$ SULFUR (12s,8p) -> [4s,3p]
$ S-TYPE FUNCTIONS
12 4 0
3442.1244000 0.01849210 0.00000000 0.00000000 0.00000000
518.9131000 0.12982200 0.00000000 0.00000000 0.00000000
116.6909000 0.45504180 0.00000000 0.00000000 0.00000000
31.5716470 0.53300840 0.00000000 0.00000000 0.00000000
127.4405800 0.00000000 -0.02726460 0.00000000 0.00000000
29.7476670 0.00000000 -0.14248340 0.00000000 0.00000000
8.8346642 0.00000000 0.25970430 0.00000000 0.00000000
2.8173898 0.00000000 0.85254730 0.00000000 0.00000000
3.7291854 0.00000000 0.00000000 -0.27753150 0.00000000
1.4067702 0.00000000 0.00000000 -0.45764350 0.00000000
0.5481100 0.00000000 0.00000000 1.43168430 0.00000000
0.1703809 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
8 3 0
127.4405800 0.02915200 0.00000000 0.00000000
29.7476670 0.17795970 0.00000000 0.00000000
8.8346642 0.48362370 0.00000000 0.00000000
2.8173898 0.49425530 0.00000000 0.00000000
3.7291854 0.00000000 -0.03375090 0.00000000
1.4067702 0.00000000 0.14571100 0.00000000
0.5481100 0.00000000 0.89828870 0.00000000
0.1703809 0.00000000 0.00000000 1.00000000
a 17
$ CHLORINE (12s,8p) -> [4s,3p]
$ S-TYPE FUNCTIONS
12 4 0
3910.3026000 0.01837940 0.00000000 0.00000000 0.00000000
589.5518000 0.12914010 0.00000000 0.00000000 0.00000000
132.5939200 0.45404480 0.00000000 0.00000000 0.00000000
35.9035420 0.53443940 0.00000000 0.00000000 0.00000000
147.7653500 0.00000000 -0.02674330 0.00000000 0.00000000
34.5060750 0.00000000 -0.14469110 0.00000000 0.00000000
10.2864710 0.00000000 0.25170350 0.00000000 0.00000000
3.3111473 0.00000000 0.85982030 0.00000000 0.00000000
4.2802849 0.00000000 0.00000000 -0.27039630 0.00000000
1.6410166 0.00000000 0.00000000 -0.34162970 0.00000000
0.6144785 0.00000000 0.00000000 1.35002450 0.00000000
0.1956594 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
8 3 0
147.7653500 0.02886450 0.00000000 0.00000000
34.5060750 0.17796470 0.00000000 0.00000000
10.2864710 0.48699980 0.00000000 0.00000000
3.3111473 0.48901840 0.00000000 0.00000000
4.2802849 0.00000000 -0.03670280 0.00000000
1.6410166 0.00000000 0.19184920 0.00000000
0.6144785 0.00000000 0.86433760 0.00000000
0.1956594 0.00000000 0.00000000 1.00000000
|