/usr/share/nwchem/libraries/psbkjc 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 | # pSBKJC EMSL Basis Set Exchange Library 3/15/13 10:17 AM
# Elements References
# -------- ----------
# C N O F Si P S Cl Ge As Se Br Sn Sb Te I: Luciano N. Vidal and Pedro A. M. Vazquez, Electrically polarized valence basis sets for the SBKJC effective core potential developed for calculations of dynamic polarizabilities and Raman intensities., Theoretical Chemistry Accounts 131, 1111 (2012).
#
basis "C_pSBKJC" SPHERICAL
C S
4.2860000 -0.14722000
1.0460000 0.08125000
0.3447000 0.71360000
C S
0.1128000 1.0000000
C S
0.0369128 1.0000000
C P
4.2860000 0.10257000
1.0460000 0.32987000
0.3447000 0.48212000
C P
0.1128000 1.0000000
C P
0.0369128 1.0000000
C D
1.0460000 0.39731820
0.3447000 0.91768090
C D
0.1128000 0.90957470
0.0369128 0.41554040
end
basis "N_pSBKJC" SPHERICAL
N S
6.4030000 -0.13955000
1.5800000 0.05492000
0.5094000 0.71678000
N S
0.1623000 1.0000000
N S
0.0517104 1.0000000
N P
6.4030000 0.10336000
1.5800000 0.33205000
0.5094000 0.48708000
N P
0.1623000 1.0000000
N P
0.0517104 1.0000000
N D
1.5800000 -0.64738610
0.5094000 -0.76216220
N D
0.1623000 -0.27152820
0.0517104 0.96243050
end
basis "O_pSBKJC" SPHERICAL
O S
8.5190000 -0.14551000
2.0730000 0.08286000
0.6471000 0.74325000
O S
0.2000000 1.0000000
O S
0.0618142 1.0000000
O P
8.5190000 0.11007000
2.0730000 0.34969000
0.6471000 0.48093000
O P
0.2000000 1.0000000
O P
0.0618142 1.0000000
O D
2.0730000 0.21488390
0.6471000 0.53088590
O D
0.2000000 0.77539910
0.0618142 0.54009540
end
basis "F_pSBKJC" SPHERICAL
F S
11.1200000 -0.14451000
2.6870000 0.08971000
0.8210000 0.75659000
F S
0.2475000 1.0000000
F S
0.0746118 1.0000000
F P
11.1200000 0.11300000
2.6870000 0.35841000
0.8210000 0.48002000
F P
0.2475000 1.0000000
F P
0.0746118 1.0000000
F D
2.6870000 0.19833000
0.8210000 0.48352900
F D
0.2475000 0.67911210
0.0746118 0.40777350
end
basis "Si_pSBKJC" SPHERICAL
Si S
1.1670000 -0.32403000
0.5268000 0.18438000
0.1807000 0.77737000
Si S
0.0648000 1.0000000
Si S
0.0232376 1.0000000
Si P
1.1670000 -0.08450000
0.5268000 0.23786000
0.1807000 0.56532000
Si P
0.0648000 1.0000000
Si P
0.0232376 1.0000000
Si D
0.5268000 0.39731820
0.1807000 0.91768090
Si D
0.0648000 0.90957470
0.0232376 0.41554040
end
basis "P_pSBKJC" SPHERICAL
P S
1.4590000 -0.34091000
0.6549000 0.21535000
0.2256000 0.79578000
P S
0.0811500 1.0000000
P S
0.0291902 1.0000000
P P
1.4590000 -0.09378000
0.6549000 0.29205000
0.2256000 0.58688000
P P
0.0811500 1.0000000
P P
0.0291902 1.0000000
P D
0.6549000 -0.94593020
0.2256000 -0.32437020
P D
0.0811500 -0.34931910
0.0291902 0.93700380
end
basis "S_pSBKJC" SPHERICAL
S S
1.8170000 -0.34015000
0.8379000 0.19601000
0.2854000 0.82666000
S S
0.0993900 1.0000000
S S
0.0346124 1.0000000
S P
1.8170000 -0.10096000
0.8379000 0.31244000
0.2854000 0.57906000
S P
0.0993900 1.0000000
S P
0.0346124 1.0000000
S D
0.8379000 0.30671360
0.2854000 0.95180180
S D
0.0993900 0.88783880
0.0346124 0.46015460
end
basis "Cl_pSBKJC" SPHERICAL
Cl S
2.2250000 -0.33098000
1.1730000 0.11528000
0.3851000 0.84717000
Cl S
0.1301000 1.0000000
Cl S
0.0439522 1.0000000
Cl P
2.2250000 -0.12604000
1.1730000 0.29952000
0.3851000 0.58357000
Cl P
0.1301000 1.0000000
Cl P
0.0439522 1.0000000
Cl D
1.1730000 0.28500530
0.3851000 0.95852590
Cl D
0.1301000 0.90983430
0.0439522 0.41497180
end
basis "Ge_pSBKJC" SPHERICAL
Ge S
1.8340000 0.49386000
1.5290000 -0.85735400
0.3594000 0.41083000
0.1470000 0.80037800
Ge S
0.1470000 1.00000000
0.0559800 1.00000000
Ge S
0.0559800 1.00000000
0.0213181 1.00000000
Ge P
1.8340000 0.00641400
1.5290000 -0.08605200
0.3594000 0.38323200
0.1470000 0.69818500
Ge P
0.1470000 1.00000000
0.0559800 1.00000000
Ge P
0.0559800 1.00000000
0.0213181 1.00000000
Ge D
0.3594000 0.39731820
0.1470000 0.91768090
Ge D
0.0559800 0.90957470
0.0213181 0.41554040
end
basis "As_pSBKJC" SPHERICAL
As S
2.7090000 0.12147900
1.5780000 -0.51891800
0.4358000 0.42879100
0.1776000 0.80807800
As S
0.1776000 1.00000000
0.0698400 1.00000000
As S
0.0698400 1.00000000
0.0274641 1.00000000
As P
2.7090000 -0.00292000
1.5780000 -0.09505400
0.4358000 0.42468200
0.1776000 0.67129000
As P
0.1776000 1.00000000
0.0698400 1.00000000
As P
0.0698400 1.00000000
0.0274641 1.00000000
As D
0.4358000 -0.84279500
0.1776000 0.53823470
As D
0.0698400 -0.40147090
0.0274641 0.91587180
end
basis "Se_pSBKJC" SPHERICAL
Se S
3.7110000 0.05574400
1.5860000 -0.51052000
0.5339000 0.48075500
0.2085000 0.81029200
Se S
0.2085000 1.00000000
0.0782100 1.00000000
Se S
0.0782100 1.00000000
0.0293372 1.00000000
Se P
3.7110000 -0.00601400
1.5860000 -0.12144700
0.5339000 0.45260700
0.2085000 0.66975100
Se P
0.2085000 1.00000000
0.0782100 1.00000000
Se P
0.0782100 1.00000000
0.0293372 1.00000000
Se D
0.5339000 0.39731820
0.2085000 0.91768090
Se D
0.0782100 0.90957470
0.0293372 0.41554040
end
basis "Br_pSBKJC" SPHERICAL
Br S
3.2760000 0.20057000
2.0440000 -0.64929600
0.6398000 0.40540100
0.2561000 0.87260700
Br S
0.2561000 1.00000000
0.0956700 1.00000000
Br S
0.0956700 1.00000000
0.0357390 1.00000000
Br P
3.2760000 0.00541100
2.0440000 -0.13239100
0.6398000 0.43002700
0.2561000 0.68600900
Br P
0.2561000 1.00000000
0.0956700 1.00000000
Br P
0.0956700 1.00000000
0.0357390 1.00000000
Br D
0.6398000 0.37165350
0.2561000 0.92837150
Br D
0.0956700 0.92708170
0.0357390 0.37485940
end
basis "Sn_pSBKJC" SPHERICAL
Sn S
2.6040000 0.03104200
0.7532000 -0.61185900
0.3191000 0.54816300
0.1239000 0.84915000
Sn S
0.1239000 1.00000000
0.0479800 1.00000000
Sn S
0.0479800 1.00000000
0.0185801 1.00000000
Sn P
2.6040000 -0.00505300
0.7532000 -0.18010000
0.3191000 0.37006800
0.1239000 0.78133400
Sn P
0.1239000 1.00000000
0.0479800 1.00000000
Sn P
0.0479800 1.00000000
0.0185801 1.00000000
Sn D
0.3191000 0.39731820
0.1239000 0.91768090
Sn D
0.0479800 0.90957470
0.0185801 0.41554040
end
basis "Sb_pSBKJC" SPHERICAL
Sb S
0.9922000 0.69007600
0.8089000 -1.58049500
0.4312000 0.81524800
0.1498000 0.89499400
Sb S
0.1498000 1.00000000
0.0580300 1.00000000
Sb S
0.0580300 1.00000000
0.0224798 1.00000000
Sb P
0.9922000 0.18022900
0.8089000 -0.48709300
0.4312000 0.47393600
0.1498000 0.80441400
Sb P
0.1498000 1.00000000
0.0580300 1.00000000
Sb P
0.0580300 1.00000000
0.0224798 1.00000000
Sb D
0.4312000 -0.89904440
0.1498000 0.43785760
Sb D
0.0580300 -0.40445320
0.0224798 0.91455870
end
basis "Te_pSBKJC" SPHERICAL
Te S
2.3640000 0.08717900
0.9769000 -0.77682600
0.4647000 0.56325000
0.1771000 0.92605300
Te S
0.1771000 1.00000000
0.0673700 1.00000000
Te S
0.0673700 1.00000000
0.0256280 1.00000000
Te P
2.3640000 -0.00398200
0.9769000 -0.23690000
0.4647000 0.40146700
0.1771000 0.79317900
Te P
0.1771000 1.00000000
0.0673700 1.00000000
Te P
0.0673700 1.00000000
0.0256280 1.00000000
Te D
0.4647000 0.39731820
0.1771000 0.91768090
Te D
0.0673700 0.90957470
0.0256280 0.41554040
end
basis "I_pSBKJC" SPHERICAL
I S
2.6250000 0.07366000
1.0140000 -0.83687000
0.5009000 0.65624700
0.2023000 0.90074400
I S
0.2023000 1.00000000
0.0780000 1.00000000
I S
0.0780000 1.00000000
0.0300741 1.00000000
I P
2.6250000 -0.00888000
1.0140000 -0.25735100
0.5009000 0.45536800
0.2023000 0.76010700
I P
0.2023000 1.00000000
0.0780000 1.00000000
I P
0.0780000 1.00000000
0.0300741 1.00000000
I D
0.5009000 0.36111300
0.2023000 0.93252210
I D
0.0780000 0.93733150
0.0300741 0.34843880
end
ASSOCIATED_ECP "sbkjc_ecp"
# H - HE: J.S. BINKLEY, J.A. POPLE, W.J.HEHRE, J. AM. CHEM.SOC. 102, 939 (1980)
# LI - AR: W.J. STEVENS, H. BASCH, M. KRAUSS, J. CHEM. PHYS. 81, 6026 (1984)
# K - RN: W.J. STEVENS, M. KRAUSS, H. BASCH, P. G. Jasien, Can. J. Chem. 70,
# 612 (1992)
# CE - LU: T. R. CUNDARI AND W.J. STEVENS, J. CHEM. PHYS. 98, 5555 (1993)
#
|