/usr/share/nwchem/libraries/s3-21g 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 | # s3-21G EMSL Basis Set Exchange Library 3/15/13 10:17 AM
# Elements References
# -------- ----------
# Sc-Zn: M. Swart, M. Güell, J.M. Luis and M. Solà, Spin-state corrected Gaussian-type orbital basis sets, J. Phys. Chem. A 114, 7191?7197 (2010).
#
basis "Sc_s3-21G" SPHERICAL
Sc S
2119.887000000 0.06442100
320.429900000 0.37916000
69.898930000 0.67896300
Sc SP
89.764500000 -0.10938400 0.13632800
19.385100000 0.10507000 0.54186000
5.731423000 0.95220500 0.49505500
Sc SP
5.491938000 -0.28521100 0.01761400
1.743742000 0.32415500 0.43364500
0.566227000 0.85659200 0.64255100
Sc SP
0.516802000 -0.26267800 0.00032700
0.067214000 1.10807900 0.99989300
Sc SP
0.025985000 1.00000000 1.00000000
Sc D
5.722215000 0.26523600
1.360849000 0.85586100
Sc D
0.322652000 1.0000000
Sc D
0.076620000 1.0000000
end
basis "Ti_s3-21G" SPHERICAL
Ti S
2335.020000000 0.06421700
353.044100000 0.37841200
77.058450000 0.67968100
Ti SP
99.573870000 -0.10947200 0.13729700
21.546710000 0.10194300 0.54587500
6.413965000 0.95462200 0.48906800
Ti SP
6.238279000 -0.28613700 0.01923700
1.996108000 0.32182800 0.44044200
0.646490000 0.85955100 0.63562000
Ti SP
0.573285000 -0.24245000 0.00029200
0.073119000 1.10007500 0.99990700
Ti SP
0.026538000 1.00000000 1.00000000
Ti D
7.083666000 0.26292100
1.709634000 0.85577200
Ti D
0.414123000 1.0000000
Ti D
0.100130000 1.0000000
end
basis "V_s3-21G" SPHERICAL
V S
2563.877000000 0.06394800
387.534000000 0.37759400
84.598230000 0.68054200
V SP
109.793800000 -0.10983600 0.13842100
23.769210000 0.10070700 0.55048900
7.122961000 0.95563300 0.48241700
V SP
6.981204000 -0.28845900 0.02182100
2.219839000 0.33643600 0.45676200
0.719803000 0.84819000 0.61867500
V SP
0.631262000 -0.23649000 0.00019000
0.080062000 1.09772100 0.99994000
V SP
0.028865000 1.00000000 1.00000000
V D
8.342917000 0.26406200
2.032944000 0.85396600
V D
0.495712000 1.0000000
V D
0.120830000 1.0000000
end
basis "Cr_s3-21G" SPHERICAL
Cr S
2798.294000000 0.06382400
423.137000000 0.37708400
92.438860000 0.68098900
Cr SP
120.280600000 -0.11777900 0.13987800
26.037270000 0.10143100 0.55598300
7.844172000 0.95719800 0.47481800
Cr SP
7.793276000 -0.28885700 0.02218500
2.497196000 0.33511500 0.46162500
0.805142000 0.85024800 0.61453900
Cr SP
0.703921000 -0.23225100 0.00018000
0.086162000 1.09367100 0.99994500
Cr SP
0.032199000 1.00000000 1.00000000
Cr D
9.625339000 0.26559600
2.362264000 0.85215600
Cr D
0.577094000 1.0000000
Cr D
0.141310000 1.0000000
end
basis "Mn_s3-21G" SPHERICAL
Mn S
3041.686000000 0.06374500
460.090100000 0.37674900
100.595800000 0.68124700
Mn SP
131.767300000 -0.11029600 0.14045400
28.569150000 0.09819000 0.55780200
8.660501000 0.95765900 0.47150100
Mn SP
8.569081000 -0.29171400 0.02422400
2.768178000 0.34396300 0.46866000
0.887288000 0.84519800 0.60742100
Mn SP
0.767443000 -0.23000400 0.00030800
0.092025000 1.09145000 0.99990700
Mn SP
0.033265000 1.00000000 1.00000000
Mn D
11.068840000 0.26527200
2.730707000 0.85179500
Mn D
0.668509000 1.0000000
Mn D
0.164290000 1.0000000
end
basis "Fe_s3-21G" SPHERICAL
Fe S
3299.184000000 0.06358600
499.088600000 0.37620200
109.161400000 0.68178500
Fe SP
143.465200000 -0.11055200 0.14110100
31.168580000 0.09684700 0.56038700
9.483612000 0.95879700 0.46764400
Fe SP
9.464565000 -0.29205600 0.02376200
3.100373000 0.33752400 0.46891100
0.986493000 0.85194200 0.60831100
Fe SP
0.853412000 -0.22794400 -0.00042600
0.098812000 1.08828700 1.00012400
Fe SP
0.036442000 1.00000000 1.00000000
Fe D
12.354490000 0.26861100
3.055605000 0.84927200
Fe D
0.738591000 1.0000000
Fe D
0.180600000 1.0000000
end
basis "Co_s3-21G" SPHERICAL
Co S
3564.762000000 0.06348700
539.390800000 0.37581800
118.044900000 0.68212200
Co SP
155.438200000 -0.11098700 0.14206400
33.815610000 0.09676700 0.56344400
10.333230000 0.95899200 0.46302400
Co SP
10.381520000 -0.29226200 0.02631300
3.382714000 0.34325100 0.47691700
1.076954000 0.84696300 0.59915400
Co SP
0.909015000 -0.21746000 0.00022800
0.105041000 1.08499800 0.99993400
Co SP
0.037257000 1.00000000 1.00000000
Co D
13.740700000 0.27095500
3.408983000 0.84734200
Co D
0.818641000 1.0000000
Co D
0.199850000 1.0000000
end
basis "Ni_s3-21G" SPHERICAL
Ni S
3848.005000000 0.06326600
582.030700000 0.37517100
127.367400000 0.68282400
Ni SP
168.289600000 -0.11111500 0.14249000
36.656330000 0.09532400 0.56554700
11.232120000 0.96016100 0.45999300
Ni SP
11.358770000 -0.29206000 0.02613800
3.738846000 0.33754100 0.47659800
1.182463000 0.85253300 0.60038000
Ni SP
0.988904000 -0.21368700 0.00029400
0.111025000 1.08193300 0.99991700
Ni SP
0.039258000 1.00000000 1.00000000
Ni D
15.220690000 0.27260600
3.786020000 0.84592800
Ni D
0.904557000 1.0000000
Ni D
0.220560000 1.0000000
end
basis "Cu_s3-21G" SPHERICAL
Cu S
4134.302000000 0.06318800
625.491200000 0.37484500
136.955600000 0.68310000
Cu SP
181.496000000 -0.11132000 0.14308400
39.574310000 0.09448700 0.56775600
12.162460000 0.96087900 0.45671400
Cu SP
12.351110000 -0.29222300 0.02772700
4.049651000 0.34299100 0.48352400
1.279225000 0.84794600 0.59297800
Cu SP
1.049804000 -0.20650800 0.00013900
0.116933000 1.07927300 0.99996100
Cu SP
0.000751000 1.00000000 1.00000000
Cu D
16.759380000 0.27411200
4.178977000 0.84462500
Cu D
0.994327000 1.0000000
Cu D
0.242260000 1.0000000
end
basis "Zn_s3-21G" SPHERICAL
Zn S
4432.288000000 0.06309300
670.660100000 0.37450400
146.902400000 0.68341600
Zn SP
195.004200000 -0.11162800 0.14380600
42.568890000 0.09433600 0.57000200
13.121430000 0.96110000 0.45331200
Zn SP
13.402310000 -0.29178100 0.02870500
4.399906000 0.34261400 0.48625200
1.385148000 0.84828400 0.59023500
Zn SP
1.121558000 -0.20237100 0.00034400
0.122944000 1.07703500 0.99990500
Zn SP
0.042193000 1.00000000 1.00000000
Zn D
18.368200000 0.27538600
4.591304000 0.84347700
Zn D
1.090203000 1.0000000
Zn D
0.265690000 1.0000000
end
|