/usr/share/nwchem/libraries/4-22gsp 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 | # 4-22GSP 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_4-22GSP" CARTESIAN
H S
13.01072961 0.13140985
1.96226117 0.92113973
H S
0.44453873 0.52276833
0.12194975 0.54767537
end
basis "He_4-22GSP" CARTESIAN
He S
38.35494849 0.14069699
5.76890973 0.91521787
He S
1.23994099 0.51813571
0.29757820 0.56557984
end
basis "Li_4-22GSP" CARTESIAN
Li S
6.22125269 0.78078507
22.26326619 0.24241842
97.91236393 0.05071977
651.92839884 0.00665110
Li SP
0.63321114 0.44939164 0.97820115
1.93174060 0.60321101 0.03119495
Li SP
0.07245156 0.50531424 0.56074416
0.02810692 0.53432442 0.50410730
end
basis "Be_4-22GSP" CARTESIAN
Be S
1281.42397277 0.00638749
192.45605825 0.04892235
43.77835437 0.23614153
12.28075755 0.78695107
Be SP
3.86052205 0.58292539 0.04905946
1.28861524 0.46864909 0.96511292
Be SP
0.18032110 0.47475993 0.65568982
0.05908650 0.57855155 0.42762693
end
basis "B_4-22GSP" CARTESIAN
B S
14.79897262 0.77662984
53.13843475 0.24686659
233.85790611 0.05163985
1556.51868555 0.00681146
B SP
4.57294690 0.73186174 0.21300003
1.46513514 0.31450844 0.84277253
B SP
0.39518725 0.41196632 0.52135350
0.11158418 0.65194061 0.58750765
end
basis "C_4-22GSP" CARTESIAN
C S
2324.66403640 0.00663675
349.22183834 0.05032142
79.30064261 0.24296909
22.00625885 0.78100128
C SP
2.03555827 0.29772524 0.83312648
6.70420429 0.75088759 0.23076135
C SP
0.16609441 0.62020310 0.56506972
0.59447987 0.44649554 0.54578458
end
basis "N_4-22GSP" CARTESIAN
N S
3386.19941553 0.00641147
508.59363913 0.04868181
115.40912068 0.23762421
31.91269701 0.78678387
N SP
2.83669640 0.30406025 0.83511465
9.60715253 0.74721161 0.23127996
N SP
0.23256375 0.60843918 0.55262789
0.84088243 0.45976217 0.55978358
end
basis "O_4-22GSP" CARTESIAN
O S
4530.85789482 0.00629477
680.44844407 0.04781525
154.30182625 0.23478343
42.51652760 0.78995730
O SP
12.66325987 0.75787199 0.23116747
3.61036077 0.29493484 0.83821981
O SP
1.07505981 0.51349540 0.56437073
0.29132961 0.55805188 0.55109873
end
basis "F_4-22GSP" CARTESIAN
F S
5968.40531277 0.00615808
896.22492628 0.04681854
203.09522485 0.23139253
55.77547708 0.79364873
F SP
4.60278108 0.29709745 0.84129192
16.46243652 0.75737271 0.22935227
F SP
0.36375539 0.53531867 0.54746365
1.36409288 0.53794985 0.57040224
end
basis "Ne_4-22GSP" CARTESIAN
Ne S
7685.45939082 0.79717471
1153.90851265 0.22813533
261.31379877 0.04587396
71.53455115 0.00602839
Ne SP
20.94394754 0.75329552 0.22718062
5.78220492 0.30276279 0.84402536
Ne SP
1.70420037 0.54844461 0.57537507
0.44903774 0.52597488 0.54426066
end
basis "Na_4-22GSP" CARTESIAN
Na S
59005.87155763 0.00473939
8843.17387951 0.03779888
2008.73059640 0.19013983
561.94736148 0.83239318
Na SP
176.57226717 0.12269887 0.01362284
60.11032461 0.31677325 0.05599760
21.95871851 0.47071062 0.24587058
8.29021291 0.20968897 0.77166316
Na SP
3.13691110 0.15878594 0.40992238
1.16235250 0.70831804 0.48327929
0.41713128 0.18687630 0.24777554
Na SP
0.04160676 1.0000000 1.0000000
end
basis "Mg_4-22GSP" CARTESIAN
Mg S
72842.35243521 0.00470575
10916.45507428 0.03764326
2479.23513566 0.18879433
692.83977420 0.83367701
Mg SP
217.09037882 0.11888710 0.01331108
73.67846021 0.31134881 0.05554740
26.88307904 0.47172841 0.24610458
10.17580589 0.21783346 0.77153877
Mg SP
3.88805740 0.14535014 0.42846748
1.48421463 0.72669529 0.48100724
0.56453065 0.17444781 0.21798770
Mg SP
0.07083222 1.0000000 1.0000000
end
basis "Al_4-22GSP" CARTESIAN
Al S
62847.68542369 0.00475706
9420.16948493 0.03784895
2138.10104481 0.19058192
595.28581279 0.83227640
Al SP
184.47770208 0.17034259 0.01483406
61.57337332 0.40729042 0.05880090
22.14917918 0.44731093 0.26515058
7.84435316 0.08860339 0.75969233
Al SP
2.84554383 0.57185919 0.63633007
1.02702844 0.47324522 0.43521388
Al SP
0.19997297 0.45592907 0.48344484
0.06422400 0.59864031 0.60579422
end
basis "Si_4-22GSP" CARTESIAN
Si S
77268.41073923 0.00471727
11581.04064378 0.03765241
2628.14424648 0.18908175
731.10993167 0.83369708
Si SP
226.12652055 0.16102878 0.01431625
75.34502197 0.39416686 0.05813094
27.09086423 0.45783226 0.26284309
9.68420613 0.10169375 0.76124411
Si SP
3.56305299 0.53341058 0.63975798
1.32109381 0.50987761 0.42806093
Si SP
0.29548054 0.44214995 0.51462114
0.09299312 0.61371257 0.57844461
end
basis "P_4-22GSP" CARTESIAN
P S
92357.70879877 0.00468580
13842.04110935 0.03749475
3140.72424901 0.18789116
872.93283981 0.83483671
P SP
269.41958607 0.15518186 0.01395191
89.58495929 0.38606128 0.05772958
32.18731171 0.46394981 0.26158571
11.57634306 0.11013903 0.76203850
P SP
4.30278928 0.51349477 0.64778594
1.62972925 0.52807824 0.41681222
P SP
0.40064094 0.43505843 0.53813549
0.12553218 0.62090850 0.55590096
end
basis "S_4-22GSP" CARTESIAN
S S
105207.77721164 0.00466626
15767.60700913 0.03738270
3576.84913332 0.18716417
992.96958124 0.83557729
S SP
305.54462944 0.15631361 0.01389503
101.24885897 0.39007346 0.05812291
36.31918553 0.46274983 0.26323355
13.06567166 0.10572295 0.76040208
S SP
4.87714887 0.54226236 0.67449592
1.87944449 0.49786071 0.38608298
S SP
0.49984510 0.47845866 0.56494619
0.15195999 0.58160802 0.53338470
end
basis "Cl_4-22GSP" CARTESIAN
Cl S
117980.86046310 0.00465032
17681.61590091 0.03728028
4010.11959383 0.18659505
1111.87202959 0.83618135
Cl SP
341.05747400 0.15885258 0.01388550
112.60380446 0.39651064 0.05867183
40.31473566 0.45992126 0.26517685
14.48710148 0.09890034 0.75855829
Cl SP
5.41737647 0.58368081 0.70526712
2.10703882 0.45514756 0.35157984
Cl SP
0.60311140 0.50916680 0.59206431
0.18190769 0.55215437 0.50682259
end
basis "Ar_4-22GSP" CARTESIAN
Ar S
131046.47324332 0.00463624
19639.52538669 0.03718266
4453.13641931 0.18611062
1233.16552904 0.83671117
Ar SP
377.07378686 0.16190511 0.01388563
124.03617925 0.40375525 0.05929867
44.31532406 0.45627568 0.26703142
15.90074003 0.09149139 0.75679618
Ar SP
5.94816287 0.63044981 0.73716507
2.31389200 0.40707137 0.31637208
Ar SP
0.70740511 0.47773574 0.61939692
0.21416492 0.52488802 0.53618685
end
|