1# DZ + Double Rydberg (Dunning-Hay) EMSL Basis Set Exchange Library 3/15/13 10:18 AM 2# T.H. DUNNING, JR., J. CHEM. PHYS. 53, 2823 (1970). 3# T.H. DUNNING, JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY, 4# VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977). 5# 6 7# T.H. DUNNING, JR. AND P.J. HARRISON, IN MODERN THEORETICAL CHEMISTRY, VOL.2 8# ED. H.F. SCHAEFER III (PLENUM PRESS, NEW YORK, 1977). 9# 10 11 12basis "B_DZ + Double Rydberg (Dunning-Hay)" CARTESIAN 13B S 14 2788.4100000 0.0021220 15 419.0390000 0.0161710 16 96.4683000 0.0783560 17 28.0694000 0.2632500 18 9.3760000 0.5967290 19 1.3057000 0.2303970 20B S 21 3.4062000 1.0000000 22B S 23 0.3245000 1.0000000 24B S 25 0.1022000 1.0000000 26B S 27 0.0190000 1.0000000 28B S 29 0.0047000 1.0000000 30B P 31 11.3413000 0.0179870 32 2.4360000 0.1103390 33 0.6836000 0.3831110 34 0.2134000 0.6478600 35B P 36 0.0701000 1.0000000 37B P 38 0.0150000 1.0000000 39B P 40 0.0041000 1.0000000 41B D 42 0.0150000 1.0000000 43B D 44 0.0032000 1.0000000 45end 46basis "C_DZ + Double Rydberg (Dunning-Hay)" CARTESIAN 47C S 48 4232.6100000 0.0020290 49 634.8820000 0.0155350 50 146.0970000 0.0754110 51 42.4974000 0.2571210 52 14.1892000 0.5965550 53 1.9666000 0.2425170 54C S 55 5.1477000 1.0000000 56C S 57 0.4962000 1.0000000 58C S 59 0.1533000 1.0000000 60C S 61 0.0230000 1.0000000 62C S 63 0.0055000 1.0000000 64C P 65 18.1557000 0.0185340 66 3.9864000 0.1154420 67 1.1429000 0.3862060 68 0.3594000 0.6400890 69C P 70 0.1146000 1.0000000 71C P 72 0.0210000 1.0000000 73C P 74 0.0049000 1.0000000 75C D 76 0.0150000 1.0000000 77C D 78 0.0032000 1.0000000 79end 80basis "N_DZ + Double Rydberg (Dunning-Hay)" CARTESIAN 81N S 82 5909.4400000 0.0020040 83 887.4510000 0.0153100 84 204.7490000 0.0742930 85 59.8376000 0.2533640 86 19.9981000 0.6005760 87 2.6860000 0.2451110 88N S 89 7.1927000 1.0000000 90N S 91 0.7000000 1.0000000 92N S 93 0.2133000 1.0000000 94N S 95 0.0280000 1.0000000 96N S 97 0.0066000 1.0000000 98N P 99 26.7860000 0.0182570 100 5.9564000 0.1164070 101 1.7074000 0.3901110 102 0.5314000 0.6372210 103N P 104 0.1654000 1.0000000 105N P 106 0.0250000 1.0000000 107N P 108 0.0051000 1.0000000 109N D 110 0.0150000 1.0000000 111N D 112 0.0032000 1.0000000 113end 114basis "O_DZ + Double Rydberg (Dunning-Hay)" CARTESIAN 115O S 116 7816.5400000 0.0020310 117 1175.8200000 0.0154360 118 273.1880000 0.0737710 119 81.1696000 0.2476060 120 27.1836000 0.6118320 121 3.4136000 0.2412050 122O S 123 9.5322000 1.0000000 124O S 125 0.9398000 1.0000000 126O S 127 0.2846000 1.0000000 128O S 129 0.0320000 1.0000000 130O S 131 0.0066000 1.0000000 132O P 133 35.1832000 0.0195800 134 7.9040000 0.1241890 135 2.3051000 0.3947270 136 0.7171000 0.6273750 137O P 138 0.2137000 1.0000000 139O P 140 0.0280000 1.0000000 141O P 142 0.0054000 1.0000000 143O D 144 0.0150000 1.0000000 145O D 146 0.0032000 1.0000000 147end 148basis "F_DZ + Double Rydberg (Dunning-Hay)" CARTESIAN 149F S 150 9994.7900000 0.0020170 151 1506.0300000 0.0152950 152 350.2690000 0.0731100 153 104.0530000 0.2464200 154 34.8432000 0.6125930 155 4.3688000 0.2424890 156F S 157 12.2164000 1.0000000 158F S 159 1.2078000 1.0000000 160F S 161 0.3634000 1.0000000 162F S 163 0.0360000 1.0000000 164F S 165 0.0066000 1.0000000 166F P 167 44.3555000 0.0208680 168 10.0820000 0.1300920 169 2.9959000 0.3962190 170 0.9383000 0.6203680 171F P 172 0.2733000 1.0000000 173F P 174 0.0290000 1.0000000 175F P 176 0.0054000 1.0000000 177F D 178 0.0150000 1.0000000 179F D 180 0.0032000 1.0000000 181end 182basis "Ne_DZ + Double Rydberg (Dunning-Hay)" CARTESIAN 183Ne S 184 12100.0000000 0.0012000 185 1821.0000000 0.0090920 186 432.8000000 0.0413050 187 132.5000000 0.1378670 188 43.7700000 0.3624330 189 14.9100000 0.4722470 190 5.1270000 0.1300350 191Ne S 192 14.9100000 1.0000000 193Ne S 194 1.4910000 1.0000000 195Ne S 196 0.4468000 1.0000000 197Ne S 198 0.0400000 1.0000000 199Ne S 200 0.0066000 1.0000000 201Ne P 202 56.4500000 0.0208750 203 12.9200000 0.1300320 204 3.8650000 0.3956790 205 1.2030000 0.6214500 206Ne P 207 0.3444000 1.0000000 208Ne P 209 0.0300000 1.0000000 210Ne P 211 0.0054000 1.0000000 212Ne D 213 0.0150000 1.0000000 214Ne D 215 0.0032000 1.0000000 216end 217basis "Al_DZ + Double Rydberg (Dunning-Hay)" CARTESIAN 218Al S 219 23490.0000000 0.0025090 220 3548.0000000 0.0189860 221 823.5000000 0.0929140 222 237.7000000 0.3359350 223 78.6000000 0.6473910 224Al S 225 78.6000000 0.1119370 226 29.0500000 0.6559760 227 11.6200000 0.2833490 228Al S 229 3.4650000 1.0000000 230Al S 231 1.2330000 1.0000000 232Al S 233 0.2018000 1.0000000 234Al S 235 0.0780500 1.0000000 236Al S 237 0.0140000 1.0000000 238Al S 239 0.0035000 1.0000000 240Al P 241 141.5000000 0.0178820 242 33.2200000 0.1203750 243 10.3900000 0.4115800 244 3.5930000 0.5953530 245Al P 246 3.5930000 0.2117580 247 1.2420000 0.8377950 248Al P 249 0.3040000 1.0000000 250Al P 251 0.0762900 1.0000000 252Al P 253 0.0110000 1.0000000 254Al P 255 0.0030000 1.0000000 256Al D 257 0.0150000 1.0000000 258Al D 259 0.0032000 1.0000000 260end 261basis "Si_DZ + Double Rydberg (Dunning-Hay)" CARTESIAN 262Si S 263 26740.0000000 0.0025830 264 4076.0000000 0.0192370 265 953.3000000 0.0938430 266 274.6000000 0.3412350 267 90.6800000 0.6416750 268Si S 269 90.6800000 0.1214390 270 33.5300000 0.6531430 271 13.4600000 0.2776240 272Si S 273 4.0510000 1.0000000 274Si S 275 1.4840000 1.0000000 276Si S 277 0.2704000 1.0000000 278Si S 279 0.0993200 1.0000000 280Si S 281 0.0170000 1.0000000 282Si S 283 0.0041000 1.0000000 284Si P 285 163.7000000 0.0114980 286 38.3500000 0.0777260 287 12.0200000 0.2635950 288 4.1850000 0.7582690 289Si P 290 4.1850000 -1.1730450 291 1.4830000 1.4383350 292Si P 293 0.3350000 1.0000000 294Si P 295 0.0969900 1.0000000 296Si P 297 0.0140000 1.0000000 298Si P 299 0.0033000 1.0000000 300Si D 301 0.0150000 1.0000000 302Si D 303 0.0032000 1.0000000 304end 305basis "P_DZ + Double Rydberg (Dunning-Hay)" CARTESIAN 306P S 307 30630.0000000 0.0026190 308 4684.0000000 0.0194790 309 1094.0000000 0.0952070 310 315.3000000 0.3457420 311 104.1000000 0.6362880 312P S 313 104.1000000 0.1307060 314 38.4200000 0.6502740 315 15.4500000 0.2723080 316P S 317 4.6560000 1.0000000 318P S 319 1.7590000 1.0000000 320P S 321 0.3409000 1.0000000 322P S 323 0.1238000 1.0000000 324P S 325 0.0200000 1.0000000 326P S 327 0.0047000 1.0000000 328P P 329 187.7000000 0.0131580 330 43.6300000 0.0904940 331 13.6000000 0.3050540 332 4.7660000 0.7135790 333P P 334 4.7660000 -0.7925730 335 1.7430000 1.4299870 336P P 337 0.4192000 1.0000000 338P P 339 0.1245000 1.0000000 340P P 341 0.0170000 1.0000000 342P P 343 0.0035000 1.0000000 344P D 345 0.0150000 1.0000000 346P D 347 0.0032000 1.0000000 348end 349basis "S_DZ + Double Rydberg (Dunning-Hay)" CARTESIAN 350S S 351 35710.0000000 0.0025650 352 5397.0000000 0.0194050 353 1250.0000000 0.0955950 354 359.9000000 0.3457930 355 119.2000000 0.6357940 356S S 357 119.2000000 0.1300960 358 43.9800000 0.6513010 359 17.6300000 0.2719550 360S S 361 5.4200000 1.0000000 362S S 363 2.0740000 1.0000000 364S S 365 0.4246000 1.0000000 366S S 367 0.1519000 1.0000000 368S S 369 0.0230000 1.0000000 370S S 371 0.0047000 1.0000000 372S P 373 212.9000000 0.0140910 374 49.6000000 0.0966850 375 15.5200000 0.3238740 376 5.4760000 0.6917560 377S P 378 5.4760000 -0.6267370 379 2.0440000 1.3770510 380S P 381 0.5218000 1.0000000 382S P 383 0.1506000 1.0000000 384S P 385 0.0200000 1.0000000 386S P 387 0.0039000 1.0000000 388S D 389 0.0150000 1.0000000 390S D 391 0.0032000 1.0000000 392end 393basis "Cl_DZ + Double Rydberg (Dunning-Hay)" CARTESIAN 394Cl S 395 40850.0000000 0.0025320 396 6179.0000000 0.0192070 397 1425.0000000 0.0952570 398 409.2000000 0.3455890 399 135.5000000 0.6364010 400Cl S 401 135.5000000 0.1209560 402 50.1300000 0.6485110 403 20.2100000 0.2754870 404Cl S 405 6.2830000 1.0000000 406Cl S 407 2.4600000 1.0000000 408Cl S 409 0.5271000 1.0000000 410Cl S 411 0.1884000 1.0000000 412Cl S 413 0.0250000 1.0000000 414Cl S 415 0.0046000 1.0000000 416Cl P 417 240.8000000 0.0145950 418 56.5600000 0.0990470 419 17.8500000 0.3305620 420 6.3500000 0.6828740 421Cl P 422 6.3500000 -0.5617850 423 2.4030000 1.3519010 424Cl P 425 0.6410000 1.0000000 426Cl P 427 0.1838000 1.0000000 428Cl P 429 0.0200000 1.0000000 430Cl P 431 0.0037000 1.0000000 432Cl D 433 0.0150000 1.0000000 434Cl D 435 0.0032000 1.0000000 436end 437