1# aug-cc-pVQZ-DK Diffuse EMSL Basis Set Exchange Library 3/15/13 10:17 AM 2# Elements References 3# -------- ---------- 4# H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). 5# He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994). 6# B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96, 7# 6796 (1992). 8# Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). 9# Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys, 123, 064107 (2005) 10# 11 12 13 14basis "H_aug-cc-pVQZ-DK Diffuse" SPHERICAL 15H S 16 0.0236300 1.0000000 17H P 18 0.0848000 1.0000000 19H D 20 0.1900000 1.0000000 21H F 22 0.3600000 1.0000000 23end 24basis "He_aug-cc-pVQZ-DK Diffuse" SPHERICAL 25He S 26 0.0481900 1.0000000 27He P 28 0.1626000 1.0000000 29He D 30 0.3510000 1.0000000 31He F 32 0.6906000 1.0000000 33end 34basis "Li_aug-cc-pVQZ-DK Diffuse" SPHERICAL 35Li S 36 0.0063600 1.0000000 37Li P 38 0.0075600 1.0000000 39Li D 40 0.0266000 1.0000000 41Li F 42 0.0552000 1.0000000 43Li G 44 0.1050000 1.0000000 45end 46basis "Be_aug-cc-pVQZ-DK Diffuse" SPHERICAL 47Be S 48 0.0143900 1.0000000 49Be P 50 0.0065000 1.0000000 51Be D 52 0.0554000 1.0000000 53Be F 54 0.0930000 1.0000000 55Be G 56 0.1834000 1.0000000 57end 58basis "B_aug-cc-pVQZ-DK Diffuse" SPHERICAL 59B S 60 0.0272100 1.0000000 61B P 62 0.0187800 1.0000000 63B D 64 0.0466000 1.0000000 65B F 66 0.1130000 1.0000000 67B G 68 0.2730000 1.0000000 69end 70basis "C_aug-cc-pVQZ-DK Diffuse" SPHERICAL 71C S 72 0.0414500 1.0000000 73C P 74 0.0321800 1.0000000 75C D 76 0.0766000 1.0000000 77C F 78 0.1870000 1.0000000 79C G 80 0.4240000 1.0000000 81end 82basis "N_aug-cc-pVQZ-DK Diffuse" SPHERICAL 83N S 84 0.0546400 1.0000000 85N P 86 0.0440200 1.0000000 87N D 88 0.1110000 1.0000000 89N F 90 0.2450000 1.0000000 91N G 92 0.5590000 1.0000000 93end 94basis "O_aug-cc-pVQZ-DK Diffuse" SPHERICAL 95O S 96 0.0695900 1.0000000 97O P 98 0.0534800 1.0000000 99O D 100 0.1540000 1.0000000 101O F 102 0.3240000 1.0000000 103O G 104 0.7140000 1.0000000 105end 106basis "F_aug-cc-pVQZ-DK Diffuse" SPHERICAL 107F S 108 0.0859400 1.0000000 109F P 110 0.0656800 1.0000000 111F D 112 0.2070000 1.0000000 113F F 114 0.4600000 1.0000000 115F G 116 0.9240000 1.0000000 117end 118basis "Ne_aug-cc-pVQZ-DK Diffuse" SPHERICAL 119Ne S 120 0.1054000 1.0000000 121Ne P 122 0.0817800 1.0000000 123Ne D 124 0.2730000 1.0000000 125Ne F 126 0.6890000 1.0000000 127Ne G 128 1.2240000 1.0000000 129end 130basis "Na_aug-cc-pVQZ-DK Diffuse" SPHERICAL 131Na S 132 0.0050300 1.0000000 133Na P 134 0.0077200 1.0000000 135Na D 136 0.0210000 1.0000000 137Na F 138 0.0453000 1.0000000 139Na G 140 0.0866000 1.0000000 141end 142basis "Mg_aug-cc-pVQZ-DK Diffuse" SPHERICAL 143Mg S 144 0.0123900 1.0000000 145Mg P 146 0.0070600 1.0000000 147Mg D 148 0.0382000 1.0000000 149Mg F 150 0.0700000 1.0000000 151Mg G 152 0.1480000 1.0000000 153end 154basis "Al_aug-cc-pVQZ-DK Diffuse" SPHERICAL 155Al S 156 0.0183000 1.0000000 157Al P 158 0.0121000 1.0000000 159Al D 160 0.0282000 1.0000000 161Al F 162 0.0582000 1.0000000 163Al G 164 0.1530000 1.0000000 165end 166basis "Si_aug-cc-pVQZ-DK Diffuse" SPHERICAL 167Si S 168 0.0275000 1.0000000 169Si P 170 0.0200000 1.0000000 171Si D 172 0.0435000 1.0000000 173Si F 174 0.0846000 1.0000000 175Si G 176 0.2120000 1.0000000 177end 178basis "P_aug-cc-pVQZ-DK Diffuse" SPHERICAL 179P S 180 0.0354000 1.0000000 181P P 182 0.0272000 1.0000000 183P D 184 0.0594000 1.0000000 185P F 186 0.1090000 1.0000000 187P G 188 0.2500000 1.0000000 189end 190basis "S_aug-cc-pVQZ-DK Diffuse" SPHERICAL 191S S 192 0.0428000 1.0000000 193S P 194 0.0317000 1.0000000 195S D 196 0.0748000 1.0000000 197S F 198 0.1400000 1.0000000 199S G 200 0.2970000 1.0000000 201end 202basis "Cl_aug-cc-pVQZ-DK Diffuse" SPHERICAL 203Cl S 204 0.0519000 1.0000000 205Cl P 206 0.0376000 1.0000000 207Cl D 208 0.0952000 1.0000000 209Cl F 210 0.2170000 1.0000000 211Cl G 212 0.3780000 1.0000000 213end 214basis "Ar_aug-cc-pVQZ-DK Diffuse" SPHERICAL 215Ar S 216 0.0610000 1.0000000 217Ar P 218 0.0435000 1.0000000 219Ar D 220 0.1160000 1.0000000 221Ar F 222 0.2940000 1.0000000 223Ar G 224 0.4590000 1.0000000 225end 226basis "Sc_aug-cc-pVQZ-DK Diffuse" SPHERICAL 227Sc S 228 0.0104700 1.0000000 229Sc P 230 0.0100800 1.0000000 231Sc D 232 0.0094700 1.0000000 233Sc F 234 0.0306700 1.0000000 235Sc G 236 0.0706000 1.0000000 237Sc H 238 0.1193100 1.0000000 239end 240basis "Ti_aug-cc-pVQZ-DK Diffuse" SPHERICAL 241Ti S 242 0.0111000 1.0000000 243Ti P 244 0.0109800 1.0000000 245Ti D 246 0.0127600 1.0000000 247Ti F 248 0.0544900 1.0000000 249Ti G 250 0.1231300 1.0000000 251Ti H 252 0.2625300 1.0000000 253end 254basis "V_aug-cc-pVQZ-DK Diffuse" SPHERICAL 255V S 256 0.0117200 1.0000000 257V P 258 0.0117200 1.0000000 259V D 260 0.0162000 1.0000000 261V F 262 0.0805300 1.0000000 263V G 264 0.1892900 1.0000000 265V H 266 0.4549900 1.0000000 267end 268basis "Cr_aug-cc-pVQZ-DK Diffuse" SPHERICAL 269Cr S 270 0.0115700 1.0000000 271Cr P 272 0.0123200 1.0000000 273Cr D 274 0.0178000 1.0000000 275Cr F 276 0.1024200 1.0000000 277Cr G 278 0.2400200 1.0000000 279Cr H 280 0.6147900 1.0000000 281end 282basis "Mn_aug-cc-pVQZ-DK Diffuse" SPHERICAL 283Mn S 284 0.0128000 1.0000000 285Mn P 286 0.0128400 1.0000000 287Mn D 288 0.0196900 1.0000000 289Mn F 290 0.1262400 1.0000000 291Mn G 292 0.3111900 1.0000000 293Mn H 294 0.7551300 1.0000000 295end 296basis "Fe_aug-cc-pVQZ-DK Diffuse" SPHERICAL 297Fe S 298 0.0134800 1.0000000 299Fe P 300 0.0130200 1.0000000 301Fe D 302 0.0218600 1.0000000 303Fe F 304 0.1527000 1.0000000 305Fe G 306 0.3981500 1.0000000 307Fe H 308 0.9324500 1.0000000 309end 310basis "Co_aug-cc-pVQZ-DK Diffuse" SPHERICAL 311Co S 312 0.0140900 1.0000000 313Co P 314 0.0141900 1.0000000 315Co D 316 0.0238600 1.0000000 317Co F 318 0.1808700 1.0000000 319Co G 320 0.4852100 1.0000000 321Co H 322 1.1246100 1.0000000 323end 324basis "Ni_aug-cc-pVQZ-DK Diffuse" SPHERICAL 325Ni S 326 0.0146700 1.0000000 327Ni P 328 0.0138300 1.0000000 329Ni D 330 0.0264700 1.0000000 331Ni F 332 0.2152600 1.0000000 333Ni G 334 0.6112100 1.0000000 335Ni H 336 1.3438200 1.0000000 337end 338basis "Cu_aug-cc-pVQZ-DK Diffuse" SPHERICAL 339Cu S 340 0.0152400 1.0000000 341Cu P 342 0.0141900 1.0000000 343Cu D 344 0.0452700 1.0000000 345Cu F 346 0.2500700 1.0000000 347Cu G 348 0.7103500 1.0000000 349Cu H 350 1.6227600 1.0000000 351end 352basis "Zn_aug-cc-pVQZ-DK Diffuse" SPHERICAL 353Zn S 354 0.0157600 1.0000000 355Zn P 356 0.0146400 1.0000000 357Zn D 358 0.0650000 1.0000000 359Zn F 360 0.2939000 1.0000000 361Zn G 362 0.8473000 1.0000000 363Zn H 364 1.9605400 1.0000000 365end 366basis "Ga_aug-cc-pVQZ-DK Diffuse" SPHERICAL 367Ga S 368 0.0184750 1.0000000 369Ga P 370 0.0114060 1.0000000 371Ga D 372 0.0279000 1.0000000 373Ga F 374 0.0655000 1.0000000 375Ga G 376 0.1680000 1.0000000 377end 378basis "Ge_aug-cc-pVQZ-DK Diffuse" SPHERICAL 379Ge S 380 0.0263900 1.0000000 381Ge P 382 0.0185500 1.0000000 383Ge D 384 0.0397000 1.0000000 385Ge F 386 0.0884000 1.0000000 387Ge G 388 0.2143000 1.0000000 389end 390basis "As_aug-cc-pVQZ-DK Diffuse" SPHERICAL 391As S 392 0.0324990 1.0000000 393As P 394 0.0236980 1.0000000 395As D 396 0.0531000 1.0000000 397As F 398 0.1132000 1.0000000 399As G 400 0.2390000 1.0000000 401end 402basis "Se_aug-cc-pVQZ-DK Diffuse" SPHERICAL 403Se S 404 0.0381520 1.0000000 405Se P 406 0.0265690 1.0000000 407Se D 408 0.0619000 1.0000000 409Se F 410 0.1240000 1.0000000 411Se G 412 0.2630000 1.0000000 413end 414basis "Br_aug-cc-pVQZ-DK Diffuse" SPHERICAL 415Br S 416 0.0442700 1.0000000 417Br P 418 0.0305130 1.0000000 419Br D 420 0.0829000 1.0000000 421Br F 422 0.1748000 1.0000000 423Br G 424 0.3110000 1.0000000 425end 426basis "Kr_aug-cc-pVQZ-DK Diffuse" SPHERICAL 427Kr S 428 0.0503880 1.0000000 429Kr P 430 0.0344570 1.0000000 431Kr D 432 0.1039000 1.0000000 433Kr F 434 0.2256000 1.0000000 435Kr G 436 0.3590000 1.0000000 437end 438