/usr/share/mpqc/3.0.0-alpha/basis/4-31g.kv is in mpqc3-data 0.0~git20160216-1.
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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 | %BASIS "4-31G" CARTESIAN
basis:(
%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).
%
%
% BASIS SET: (4s) -> [2s]
hydrogen: "4-31G": [
(type: [am = s]
{exp coef:0} = {
18.731137000 0.03349460
2.825394400 0.23472690
0.640121700 0.81375730
})
(type: [am = s]
{exp coef:0} = {
0.161277800 1.00000000
})
]
%
% BASIS SET: (4s) -> [2s]
helium: "4-31G": [
(type: [am = s]
{exp coef:0} = {
38.421634000 0.02376600
5.778030000 0.15467900
1.241774000 0.46963000
})
(type: [am = s]
{exp coef:0} = {
0.297964000 1.00000000
})
]
%
% BASIS SET: (8s,3p) -> [3s,2p]
lithium: "4-31G": [
(type: [am = s]
{exp coef:0} = {
275.394440000 0.00612185
41.435175000 0.04511296
9.366993800 0.19269415
2.537725300 0.46854421
0.746636500 0.44060752
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.734564300 -0.25253680 0.14359173
0.087198000 1.09734080 0.94780305
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.040438700 1.00000000 1.00000000
})
]
%
% BASIS SET: (8s,3p) -> [3s,2p]
beryllium: "4-31G": [
(type: [am = s]
{exp coef:0} = {
554.010000000 0.00540997
83.263100000 0.04025150
18.863500000 0.17685800
5.177820000 0.45255900
1.556020000 0.47029300
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
1.441752491 -0.47742900 0.20114200
0.301861060 1.24745000 0.88448300
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.100961387 1.00000000 1.00000000
})
]
%
% BASIS SET: (8s,4p) -> [3s,2p]
boron: "4-31G": [
(type: [am = s]
{exp coef:0} = {
330.752850000 0.01799420
49.843865000 0.12469370
11.117054000 0.43433540
2.922724300 0.56097940
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
5.681264600 -0.13038710 0.06374290
1.454404600 -0.25143440 0.27613310
0.428378600 1.20512920 0.77738660
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.144219200 1.00000000 1.00000000
})
]
%
% BASIS SET: (8S,4P) -> [3S,2P]
carbon: "4-31G": [
(type: [am = s]
{exp coef:0} = {
486.966930000 0.01772580
73.371094000 0.12347870
16.413458000 0.43387540
4.344983600 0.56150420
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
8.673525300 -0.12138370 0.06354540
2.096619300 -0.22733850 0.29826780
0.604651300 1.18517390 0.76210320
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.183557800 1.00000000 1.00000000
})
]
%
% BASIS SET: (8S,4P) -> [3S,2P]
nitrogen: "4-31G": [
(type: [am = s]
{exp coef:0} = {
671.279500000 0.01759825
101.201700000 0.12284624
22.699970000 0.43378214
6.040609000 0.56141822
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
12.393599700 -0.11748930 0.06402034
2.922382800 -0.21399402 0.31120256
0.832528080 1.17450211 0.75274824
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.225964000 1.00000000 1.00000000
})
]
%
% BASIS SET: (8S,4P) -> [3S,2P]
oxygen: "4-31G": [
(type: [am = s]
{exp coef:0} = {
883.272860000 0.01755060
133.129280000 0.12282920
29.906408000 0.43488360
7.978677200 0.56001080
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
16.194447000 -0.11340100 0.06854530
3.780086000 -0.17728650 0.33122540
1.070983600 1.15040790 0.73460790
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.283879800 1.00000000 1.00000000
})
]
%
% BASIS SET: (8S,4P) -> [3S,2P]
fluorine: "4-31G": [
(type: [am = s]
{exp coef:0} = {
1126.163000000 0.01747580
169.743200000 0.12252300
38.181510000 0.43499900
10.212040000 0.55981200
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
21.495370000 -0.11105700 0.06988800
4.989778000 -0.16832200 0.33938800
1.403574000 1.14362600 0.72795900
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.373031800 1.00000000 1.00000000
})
]
%
% BASIS SET: (8S,4P) -> [3S,2P]
neon: "4-31G": [
(type: [am = s]
{exp coef:0} = {
1397.932100000 0.01742381
210.769780000 0.12227275
47.467257000 0.43501423
12.722626000 0.55971464
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
27.213033000 -0.10960944 0.07044031
6.294134400 -0.16412489 0.34399305
1.760051300 1.14015159 0.72451496
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.461867000 1.00000000 1.00000000
})
]
%
% BASIS SET: (12s,8p) -> [4s,3p]
phosphorus: "4-31G": [
(type: [am = s]
{exp coef:0} = {
3018.671800000 0.01852131
455.127121000 0.12990486
102.314730000 0.45510029
27.617847300 0.53313186
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
114.429401000 -0.02475030 0.02741400
26.582295900 -0.13509246 0.16907914
7.871888900 0.22773608 0.46910209
2.487857250 0.87559312 0.51815306
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
50.750619000 -0.04511922 0.00377907
1.672862420 -0.85047299 -0.04634384
0.621097412 1.59628585 1.03394429
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.167016007 1.00000000 1.00000000
})
]
%
% BASIS SET: (12s,8p) -> [4s,3p]
sulfur: "4-31G": [
(type: [am = s]
{exp coef:0} = {
3442.124400000 0.01849210
518.913100000 0.12982200
116.690900000 0.45504180
31.571647000 0.53300840
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
127.440580000 -0.02726460 0.02915200
29.747667000 -0.14248340 0.17795970
8.834664200 0.25970430 0.48362370
2.817389800 0.85254730 0.49425530
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
3.729185400 -0.27753150 -0.03375090
1.406770200 -0.45764350 0.14571100
0.548110000 1.43168430 0.89828870
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.170380900 1.00000000 1.00000000
})
]
%
% BASIS SET: (12s,8p) -> [4s,3p]
chlorine: "4-31G": [
(type: [am = s]
{exp coef:0} = {
3910.302600000 0.01837940
589.551800000 0.12914010
132.593920000 0.45404480
35.903542000 0.53443940
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
147.765350000 -0.02674330 0.02886450
34.506075000 -0.14469110 0.17796470
10.286471000 0.25170350 0.48699980
3.311147300 0.85982030 0.48901840
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
4.280284910 -0.27039630 -0.03670280
1.641016670 -0.34162970 0.19184920
0.614478503 1.35002450 0.86433760
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.195659411 1.00000000 1.00000000
})
]
)
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