/usr/share/nwchem/libraries/3-21gsp 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 | # 3-21GSP EMSL Basis Set Exchange Library 2/17/10 4:57 PM
# Elements References
# -------- ----------
# H - Ne: A.V. Mitin, G. Hirsch, R. J. Buenker, Chem. Phys. Lett. 259, 151 (1996)
# Na - Ar: A.V. Mitin, G. Hirsch, R. J. Buenker, J. Comp. Chem. 18, 1200 (1997).
#
basis "H_3-21GSP" CARTESIAN
H S
4.50036231 0.15631167
0.68128924 0.90466909
H S
0.15137639 1.0000000
end
basis "He_3-21GSP" CARTESIAN
He S
13.62310172 0.17525420
1.99894370 0.89346310
He S
0.38294258 1.0000000
end
basis "Li_3-21GSP" CARTESIAN
Li S
261.70980712 0.02718392
39.38599444 0.19946919
8.90009112 0.84471834
Li SP
2.40550517 0.56680799 -0.00031685
0.70564043 0.49693207 1.00020338
Li SP
0.04779874 1.0000000 1.0000000
end
basis "Be_3-21GSP" CARTESIAN
Be S
503.79744442 0.02656239
75.82361701 0.19608914
17.18781371 0.84744314
Be SP
4.71330223 0.55252358 -0.00939323
1.41880203 0.50897851 1.00611127
Be SP
0.10454891 1.0000000 1.0000000
end
basis "B_3-21GSP" CARTESIAN
B S
338.23459961 0.03374414
50.98058060 0.23775108
11.39060370 0.81212145
B SP
0.56716863 0.22649943 0.43916998
0.14236995 0.82508535 0.68095885
B SP
3.03182778 1.0000000 1.0000000
end
basis "C_3-21GSP" CARTESIAN
C S
499.24042249 0.03330322
75.25419194 0.23617745
16.86538669 0.81336259
C SP
0.89739483 0.24008573 0.46214684
0.21746772 0.81603757 0.66529098
C SP
4.52660451 1.0000000 1.0000000
end
basis "N_3-21GSP" CARTESIAN
N S
693.92431602 0.03294106
104.60302038 0.23480293
23.49023698 0.81448223
N SP
1.29068964 0.24876782 0.47669382
0.30742289 0.80997026 0.65455215
N SP
6.33456675 1.0000000 1.0000000
end
basis "O_3-21GSP" CARTESIAN
O S
910.10034975 0.03280967
137.19711335 0.23422391
30.85279077 0.81490980
O SP
1.72885887 0.27389659 0.48155753
0.39954770 0.79112437 0.65447861
O SP
8.35065975 1.0000000 1.0000000
end
basis "F_3-21GSP" CARTESIAN
F S
1162.26781448 0.03263225
175.21411023 0.23347259
39.44340117 0.81551836
F SP
0.50746974 0.78100062 0.65148993
2.23562751 0.28752950 0.48768552
F SP
10.69908170 1.0000000 1.0000000
end
basis "Ne_3-21GSP" CARTESIAN
Ne S
1451.46006052 0.03243674
218.80907282 0.23265762
49.29660639 0.81620225
Ne SP
0.63139230 0.77597368 0.64847256
2.81447474 0.29455064 0.49285246
Ne SP
13.38895401 1.0000000 1.0000000
end
basis "Na_3-21GSP" CARTESIAN
Na S
7320.01017255 0.02330366
1099.21475690 0.17562017
248.47102766 0.86488331
Na SP
68.10517280 0.35402828 0.04620771
20.86612762 0.57357508 0.21347098
6.49460139 0.16735016 0.82763041
Na SP
2.02508269 0.55189794 0.61044572
0.60635153 0.51011058 0.48877599
Na SP
0.04204431 1.0000000 1.0000000
end
basis "Mg_3-21GSP" CARTESIAN
Mg S
9468.12001271 0.02306231
1421.53310401 0.17358024
321.28960847 0.86656933
Mg SP
88.08064448 0.32783062 0.04567364
27.01701160 0.57073610 0.21085454
8.58718567 0.19859933 0.82810900
Mg SP
2.74393227 0.48410538 0.60906292
0.85790107 0.57355367 0.48389573
Mg SP
0.07206199 1.0000000 1.0000000
end
basis "Al_3-21GSP" CARTESIAN
Al S
11793.72923854 0.02289401
1770.45604036 0.17213922
400.06339907 0.86776492
Al SP
109.64007023 0.31053456 0.04518149
33.64784884 0.56662400 0.20928045
10.83737466 0.22119953 0.82842769
Al SP
3.52543096 0.44069202 0.61177585
1.14261480 0.61258277 0.47588924
Al SP
0.11329401 1.0000000 1.0000000
end
basis "Si_3-21GSP" CARTESIAN
Si S
13955.62828382 0.02280973
2094.81304780 0.17143469
473.12990622 0.86836878
Si SP
129.47403982 0.30616268 0.02280973
39.69162349 0.56633497 0.20971725
12.82658551 0.22599843 0.82791361
Si SP
4.22201068 0.43766794 0.62814268
1.41747555 0.61251885 0.45369543
Si SP
0.16388839 1.0000000 1.0000000
end
basis "P_3-21GSP" CARTESIAN
P S
15151.94544206 0.02286522
2274.34114677 0.17211413
513.08292993 0.86787870
P SP
139.82036038 0.32700602 0.02286522
42.66229825 0.57438945 0.21457368
13.59162817 0.19529712 0.82515660
P SP
4.47317336 0.52884813 0.68437788
1.55838863 0.51967461 0.38812323
P SP
0.22034376 1.0000000 1.0000000
end
basis "S_3-21GSP" CARTESIAN
S S
12715.98885260 0.02351515
1909.10567091 0.17838697
429.10047704 0.86294128
S SP
115.28566038 0.45398660 0.05086938
34.54429948 0.56134562 0.25016598
10.43210743 0.06479410 0.79886860
S SP
0.78345876 0.16040437 0.34297956
0.21432503 0.87484226 0.75275946
S SP
3.22980606 1.0000000 1.0000000
end
basis "Cl_3-21GSP" CARTESIAN
Cl S
14500.35608106 0.02344138
2176.80649430 0.17792925
488.98549689 0.86335580
Cl SP
131.13866026 0.45303954 0.05090772
39.21942166 0.56317356 0.25001320
11.88944993 0.06363089 0.79862678
Cl SP
0.86996225 0.23130821 0.39700121
0.24627185 0.81374263 0.70223876
Cl SP
3.72213855 1.0000000 1.0000000
end
basis "Ar_3-21GSP" CARTESIAN
Ar S
16573.92190582 0.02334667
2487.85495144 0.17728956
558.59858877 0.86391334
Ar SP
149.60980979 0.44744675 0.05057537
44.69492563 0.56627977 0.24944607
13.60706499 0.06672096 0.79882484
Ar SP
1.00805419 0.26333730 0.42617459
0.28776986 0.78554563 0.67513936
Ar SP
4.30954676 1.0000000 1.0000000
end
|