1# cc-pVDZ-F12 EMSL Basis Set Exchange Library 3/15/13 10:17 AM 2# Elements References 3# -------- ---------- 4# H He B C N O F Ne Al Si P S Cl Ar: K.A. Peterson, T.B. Adler, and H.-J. Werner, Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B?Ne, and Al?Ar, Journal of Chemical Physics 128, 084102 (2008). 5# Li Be Na Mg: J. Grant Hill and Kirk A. Peterson, Correlation consistent basis sets for explicitly correlated wavefunctions: valence and core-valence basis sets for Li, Be, Na, and Mg, Physical Chemistry Chemical Physics 12, 10460 (2010). 6# 7 8 9 10basis "H_cc-pVDZ-F12" SPHERICAL 11H S 12 33.8700000 0.0060680 13 5.0950000 0.0453080 14 1.1590000 0.2028220 15H S 16 0.3258000 1.0000000 17H S 18 0.1027000 1.0000000 19H P 20 1.1046000 1.0000000 21H P 22 0.2845000 1.0000000 23end 24basis "He_cc-pVDZ-F12" SPHERICAL 25He S 26 234.0000000 0.0025870 27 35.1600000 0.0195330 28 7.9890000 0.0909980 29 2.2120000 0.2720500 30He S 31 0.6669000 1.0000000 32He S 33 0.2089000 1.0000000 34He S 35 0.0513800 1.0000000 36He P 37 0.9781000 1.0000000 38He P 39 0.3590000 1.0000000 40end 41basis "Li_cc-pVDZ-F12" SPHERICAL 42Li S 43 5988.0000000 0.0001330 -0.0000210 44 898.9000000 0.0010250 -0.0001610 45 205.9000000 0.0052720 -0.0008200 46 59.2400000 0.0209290 -0.0033260 47 19.8700000 0.0663400 -0.0105190 48 7.4060000 0.1657750 -0.0280970 49 2.9300000 0.3150380 -0.0559360 50 1.1890000 0.3935230 -0.0992370 51 0.4798000 0.1908700 -0.1121890 52Li S 53 0.0750900 1.0000000 54Li S 55 0.0283200 1.0000000 56Li S 57 0.0076000 1.0000000 58Li P 59 3.2660000 0.0086300 60 0.6511000 0.0475380 61Li P 62 0.1696000 1.0000000 63Li P 64 0.0557800 1.0000000 65Li P 66 0.0205000 1.0000000 67Li P 68 0.0091000 1.0000000 69Li D 70 0.1484380 1.0000000 71Li D 72 0.0684730 1.0000000 73end 74basis "Be_cc-pVDZ-F12" SPHERICAL 75Be S 76 6863.0000000 0.0002360 -0.0000430 77 1030.0000000 0.0018260 -0.0003330 78 234.7000000 0.0094520 -0.0017360 79 66.5600000 0.0379570 -0.0070120 80 21.6900000 0.1199650 -0.0231260 81 7.7340000 0.2821620 -0.0581380 82 2.9160000 0.4274040 -0.1145560 83 1.1300000 0.2662780 -0.1359080 84 0.1101000 -0.0072750 0.5774410 85Be S 86 0.2577000 1.0000000 87Be S 88 0.0440900 1.0000000 89Be S 90 0.0147000 1.0000000 91Be P 92 7.4360000 0.0107360 93 1.5770000 0.0628540 94Be P 95 0.4352000 1.0000000 96Be P 97 0.1438000 1.0000000 98Be P 99 0.0499400 1.0000000 100Be P 101 0.0093000 1.0000000 102Be D 103 0.2992840 1.0000000 104Be D 105 0.1250500 1.0000000 106end 107basis "B_cc-pVDZ-F12" SPHERICAL 108B S 109 5473.0000000 0.0005550 -0.0001120 110 820.9000000 0.0042910 -0.0008680 111 186.8000000 0.0219490 -0.0044840 112 52.8300000 0.0844410 -0.0176830 113 17.0800000 0.2385570 -0.0536390 114 5.9990000 0.4350720 -0.1190050 115 2.2080000 0.3419550 -0.1658240 116 0.2415000 -0.0095450 0.5959810 117B S 118 0.5879000 1.0000000 119B S 120 0.0861000 1.0000000 121B S 122 0.0291400 1.0000000 123B P 124 12.0500000 0.0131180 125 2.6130000 0.0798960 126B P 127 0.7475000 1.0000000 128B P 129 0.2385000 1.0000000 130B P 131 0.0769800 1.0000000 132B P 133 0.0209600 1.0000000 134B D 135 0.8424000 1.0000000 136B D 137 0.2434000 1.0000000 138end 139basis "C_cc-pVDZ-F12" SPHERICAL 140C S 141 8236.0000000 0.0005310 -0.0001130 142 1235.0000000 0.0041080 -0.0008780 143 280.8000000 0.0210870 -0.0045400 144 79.2700000 0.0818530 -0.0181330 145 25.5900000 0.2348170 -0.0557600 146 8.9970000 0.4344010 -0.1268950 147 3.3190000 0.3461290 -0.1703520 148 0.3643000 -0.0089830 0.5986840 149C S 150 0.9059000 1.0000000 151C S 152 0.1285000 1.0000000 153C S 154 0.0440200 1.0000000 155C P 156 18.7100000 0.0140310 157 4.1330000 0.0868660 158C P 159 1.2000000 1.0000000 160C P 161 0.3827000 1.0000000 162C P 163 0.1209000 1.0000000 164C P 165 0.0356900 1.0000000 166C D 167 0.9946000 1.0000000 168C D 169 0.2977000 1.0000000 170end 171basis "N_cc-pVDZ-F12" SPHERICAL 172N S 173 11420.0000000 0.0005230 -0.0001150 174 1712.0000000 0.0040450 -0.0008950 175 389.3000000 0.0207750 -0.0046240 176 110.0000000 0.0807270 -0.0185280 177 35.5700000 0.2330740 -0.0573390 178 12.5400000 0.4335010 -0.1320760 179 4.6440000 0.3474720 -0.1725100 180 0.5118000 -0.0085080 0.5999440 181N S 182 1.2930000 1.0000000 183N S 184 0.1787000 1.0000000 185N S 186 0.0576000 1.0000000 187N P 188 26.6300000 0.0146700 189 5.9480000 0.0917640 190N P 191 1.7420000 1.0000000 192N P 193 0.5550000 1.0000000 194N P 195 0.1725000 1.0000000 196N P 197 0.0491000 1.0000000 198N D 199 1.3379000 1.0000000 200N D 201 0.4237000 1.0000000 202end 203basis "O_cc-pVDZ-F12" SPHERICAL 204O S 205 15330.0000000 0.0005080 -0.0001150 206 2299.0000000 0.0039290 -0.0008950 207 522.4000000 0.0202430 -0.0046360 208 147.3000000 0.0791810 -0.0187240 209 47.5500000 0.2306870 -0.0584630 210 16.7600000 0.4331180 -0.1364630 211 6.2070000 0.3502600 -0.1757400 212 0.6882000 -0.0081540 0.6034180 213O S 214 1.7520000 1.0000000 215O S 216 0.2384000 1.0000000 217O S 218 0.0737600 1.0000000 219O P 220 34.4600000 0.0159280 221 7.7490000 0.0997400 222O P 223 2.2800000 1.0000000 224O P 225 0.7156000 1.0000000 226O P 227 0.2140000 1.0000000 228O P 229 0.0597400 1.0000000 230O D 231 1.4712000 1.0000000 232O D 233 0.4799000 1.0000000 234end 235basis "F_cc-pVDZ-F12" SPHERICAL 236F S 237 19500.0000000 0.0005070 -0.0001170 238 2923.0000000 0.0039230 -0.0009120 239 664.5000000 0.0202000 -0.0047170 240 187.5000000 0.0790100 -0.0190860 241 60.6200000 0.2304390 -0.0596550 242 21.4200000 0.4328720 -0.1400100 243 7.9500000 0.3499640 -0.1767820 244 0.8815000 -0.0078920 0.6050430 245F S 246 2.2570000 1.0000000 247F S 248 0.3041000 1.0000000 249F S 250 0.0915800 1.0000000 251F P 252 43.8800000 0.0166650 253 9.9260000 0.1044720 254F P 255 2.9300000 1.0000000 256F P 257 0.9132000 1.0000000 258F P 259 0.2672000 1.0000000 260F P 261 0.0736100 1.0000000 262F D 263 1.9183000 1.0000000 264F D 265 0.5846000 1.0000000 266end 267basis "Ne_cc-pVDZ-F12" SPHERICAL 268Ne S 269 24350.0000000 0.0005020 -0.0001180 270 3650.0000000 0.0038810 -0.0009150 271 829.6000000 0.0199970 -0.0047370 272 234.0000000 0.0784180 -0.0192330 273 75.6100000 0.2296760 -0.0603690 274 26.7300000 0.4327220 -0.1425080 275 9.9270000 0.3506420 -0.1777100 276 1.1020000 -0.0076450 0.6058360 277Ne S 278 2.8360000 1.0000000 279Ne S 280 0.3782000 1.0000000 281Ne S 282 0.1133000 1.0000000 283Ne P 284 54.7000000 0.0171510 285 12.4300000 0.1076560 286Ne P 287 3.6790000 1.0000000 288Ne P 289 1.1430000 1.0000000 290Ne P 291 0.3300000 1.0000000 292Ne P 293 0.0917500 1.0000000 294Ne D 295 2.8298000 1.0000000 296Ne D 297 0.7471000 1.0000000 298end 299basis "Na_cc-pVDZ-F12" SPHERICAL 300Na S 301 423000.0000000 0.0000181 -0.0000044 0.0000007 302 63340.0000000 0.0001404 -0.0000343 0.0000052 303 14410.0000000 0.0007384 -0.0001801 0.0000271 304 4077.0000000 0.0031118 -0.0007639 0.0001146 305 1328.0000000 0.0112081 -0.0027525 0.0004151 306 478.6000000 0.0352828 -0.0088602 0.0013298 307 186.2000000 0.0959897 -0.0247939 0.0037560 308 76.9200000 0.2137350 -0.0605995 0.0091403 309 33.3200000 0.3486880 -0.1164460 0.0179859 310 15.0000000 0.3245660 -0.1624370 0.0251477 311 6.8690000 0.1126330 -0.0438891 0.0076352 312 2.6830000 0.0070680 0.3379170 -0.0614589 313 1.1090000 0.0005980 0.5613470 -0.1157210 314 0.0601500 -0.0000053 0.0040675 0.6264060 315Na S 316 0.4540000 1.0000000 317Na S 318 0.0238200 1.0000000 319Na S 320 0.0067000 1.0000000 321Na P 322 243.3000000 0.0022439 -0.0002224 323 57.3900000 0.0173997 -0.0017428 324 18.1000000 0.0774125 -0.0077546 325 6.5750000 0.2191020 -0.0225187 326 2.5210000 0.3785220 -0.0384330 327 0.9607000 0.3949020 -0.0450177 328 0.3512000 0.1604240 -0.0192132 329 0.0982700 0.0023331 0.1826970 330 0.0373400 0.0019954 0.5578970 331Na P 332 0.0150000 1.0000000 333Na P 334 0.0060000 1.0000000 335Na P 336 3.3342860 1.0000000 337Na P 338 0.0883620 1.0000000 339Na D 340 0.8963110 1.0000000 341Na D 342 0.1107450 1.0000000 343Na D 344 0.0561760 1.0000000 345end 346basis "Mg_cc-pVDZ-F12" SPHERICAL 347Mg S 348 164900.0000000 0.0000730 -0.0000184 0.0000036 349 24710.0000000 0.0005667 -0.0001435 0.0000276 350 5628.0000000 0.0029627 -0.0007487 0.0001444 351 1596.0000000 0.0122962 -0.0031441 0.0006057 352 521.0000000 0.0427324 -0.0110481 0.0021353 353 188.0000000 0.1230130 -0.0336058 0.0064993 354 73.0100000 0.2748320 -0.0825946 0.0161446 355 29.9000000 0.4018180 -0.1593140 0.0315766 356 12.5400000 0.2646970 -0.1528880 0.0316374 357 4.3060000 0.0332612 0.1908490 -0.0439140 358 1.8260000 -0.0044133 0.5799640 -0.1510930 359 0.7417000 0.0020602 0.3720290 -0.2176680 360 0.0761200 0.0007082 -0.0119344 0.5472450 361Mg S 362 0.1457000 1.0000000 363Mg S 364 0.0331000 1.0000000 365Mg S 366 0.0120000 1.0000000 367Mg P 368 316.9000000 0.0020753 -0.0003297 369 74.8600000 0.0162869 -0.0025875 370 23.7200000 0.0738697 -0.0119120 371 8.6690000 0.2142970 -0.0350227 372 3.3630000 0.3821540 -0.0639968 373 1.3100000 0.3981780 -0.0704436 374 0.4911000 0.1528780 -0.0375836 375 0.2364000 -0.0043754 0.1770430 376 0.0873300 0.0062958 0.5667070 377Mg P 378 0.0323700 1.0000000 379Mg P 380 0.0090000 1.0000000 381Mg P 382 3.1820390 1.0000000 383Mg P 384 0.1718480 1.0000000 385Mg D 386 1.4313080 1.0000000 387Mg D 388 0.1994320 1.0000000 389Mg D 390 0.0909370 1.0000000 391end 392basis "Al_cc-pVDZ-F12" SPHERICAL 393Al S 394 205500.0000000 0.0000679 -0.0000176 0.0000041 395 30780.0000000 0.0005271 -0.0001372 0.0000317 396 7006.0000000 0.0027620 -0.0007189 0.0001661 397 1985.0000000 0.0114728 -0.0030115 0.0006950 398 649.1000000 0.0398188 -0.0106014 0.0024551 399 235.0000000 0.1150400 -0.0321345 0.0074460 400 91.6200000 0.2608870 -0.0803156 0.0188253 401 37.6700000 0.3963860 -0.1567940 0.0372772 402 15.9100000 0.2845970 -0.1683760 0.0419496 403 5.8500000 0.0444583 0.1268790 -0.0354375 404 2.5420000 -0.0048984 0.5614940 -0.1751320 405 1.0570000 0.0026125 0.4366130 -0.2762030 406 0.1455000 0.0007221 -0.0114563 0.6528090 407Al S 408 0.2931000 1.0000000 409Al S 410 0.0565000 1.0000000 411Al S 412 0.0221000 1.0000000 413Al P 414 444.4000000 0.0016279 -0.0002863 415 105.1000000 0.0130687 -0.0024231 416 33.4700000 0.0612341 -0.0108658 417 12.3300000 0.1878700 -0.0364307 418 4.8690000 0.3604520 -0.0641074 419 1.9610000 0.4084540 -0.0972239 420 0.7834000 0.1886400 0.0147437 421 0.1888000 0.0097651 0.5034480 422Al P 423 0.0555700 1.0000000 424Al P 425 0.0146000 1.0000000 426Al P 427 3.1681000 1.0000000 428Al P 429 0.3431000 1.0000000 430Al D 431 2.0108000 1.0000000 432Al D 433 0.4092000 1.0000000 434Al D 435 0.1363000 1.0000000 436end 437basis "Si_cc-pVDZ-F12" SPHERICAL 438Si S 439 254900.0000000 0.0000625 -0.0000166 0.0000043 440 38190.0000000 0.0004856 -0.0001293 0.0000331 441 8690.0000000 0.0025452 -0.0006788 0.0001740 442 2462.0000000 0.0105866 -0.0028412 0.0007276 443 804.8000000 0.0368787 -0.0100551 0.0025833 444 291.3000000 0.1074790 -0.0305774 0.0078635 445 113.6000000 0.2479360 -0.0777256 0.0202155 446 46.7500000 0.3909270 -0.1542360 0.0407320 447 19.8200000 0.3020260 -0.1803680 0.0499358 448 7.7080000 0.0559236 0.0798218 -0.0249396 449 3.3400000 -0.0040241 0.5474410 -0.1903500 450 1.4020000 0.0025803 0.4801190 -0.3183500 451 0.2070000 0.0006079 -0.0106996 0.6811800 452Si S 453 0.4387000 1.0000000 454Si S 455 0.0794400 1.0000000 456Si S 457 0.0330000 1.0000000 458Si P 459 481.5000000 0.0019204 -0.0004052 460 113.9000000 0.0153552 -0.0033590 461 36.2300000 0.0713991 -0.0152860 462 13.3400000 0.2130520 -0.0489218 463 5.2520000 0.3903540 -0.0855008 464 2.1200000 0.3937210 -0.1121370 465 0.8561000 0.1325650 0.0618274 466 0.2528000 0.0039563 0.5519190 467Si P 468 0.0788900 1.0000000 469Si P 470 0.0237000 1.0000000 471Si P 472 3.3257000 1.0000000 473Si P 474 0.4434000 1.0000000 475Si D 476 2.7772000 1.0000000 477Si D 478 0.5537000 1.0000000 479Si D 480 0.1821000 1.0000000 481end 482basis "P_cc-pVDZ-F12" SPHERICAL 483P S 484 312400.0000000 0.0000577 -0.0000157 0.0000043 485 46800.0000000 0.0004483 -0.0001217 0.0000334 486 10650.0000000 0.0023494 -0.0006397 0.0001759 487 3018.0000000 0.0097827 -0.0026743 0.0007343 488 986.8000000 0.0341467 -0.0094983 0.0026178 489 357.4000000 0.1002040 -0.0289349 0.0079785 490 139.6000000 0.2343720 -0.0745121 0.0207940 491 57.6300000 0.3824340 -0.1499380 0.0424446 492 24.6000000 0.3180880 -0.1894670 0.0563436 493 10.1200000 0.0707788 0.0363270 -0.0127358 494 4.2830000 -0.0018180 0.5288160 -0.1964950 495 1.8050000 0.0021618 0.5191150 -0.3535550 496 0.2782000 0.0004323 -0.0092570 0.7009120 497P S 498 0.6158000 1.0000000 499P S 500 0.1055000 1.0000000 501P S 502 0.0409000 1.0000000 503P P 504 504.9000000 0.0023373 -0.0005552 505 119.4000000 0.0185410 -0.0044591 506 37.9600000 0.0849693 -0.0206350 507 13.9500000 0.2446150 -0.0617694 508 5.4570000 0.4227660 -0.1089240 509 2.1770000 0.3684390 -0.1055990 510 0.8010000 0.0772734 0.1534830 511 0.2877000 -0.0037901 0.5769810 512P P 513 0.0971400 1.0000000 514P P 515 0.0307000 1.0000000 516P P 517 3.9543000 1.0000000 518P P 519 0.5515000 1.0000000 520P D 521 3.6109000 1.0000000 522P D 523 0.6827000 1.0000000 524P D 525 0.2205000 1.0000000 526end 527basis "S_cc-pVDZ-F12" SPHERICAL 528S S 529 374100.0000000 0.0000542 -0.0000150 0.0000044 530 56050.0000000 0.0004209 -0.0001162 0.0000337 531 12760.0000000 0.0022070 -0.0006116 0.0001777 532 3615.0000000 0.0091926 -0.0025537 0.0007411 533 1183.0000000 0.0321123 -0.0090871 0.0026459 534 428.8000000 0.0946683 -0.0277045 0.0080749 535 167.8000000 0.2236300 -0.0720020 0.0212276 536 69.4700000 0.3743930 -0.1464390 0.0438323 537 29.8400000 0.3291080 -0.1951500 0.0612716 538 12.7200000 0.0847038 0.0081919 -0.0036151 539 5.2440000 0.0004409 0.5166010 -0.2045100 540 2.2190000 0.0016483 0.5421780 -0.3818710 541 0.3490000 0.0003013 -0.0091807 0.7141470 542S S 543 0.7767000 1.0000000 544S S 545 0.1322000 1.0000000 546S S 547 0.0497000 1.0000000 548S P 549 574.4000000 0.0024226 -0.0006201 550 135.8000000 0.0192796 -0.0049388 551 43.1900000 0.0885401 -0.0232647 552 15.8700000 0.2546540 -0.0685195 553 6.2080000 0.4339840 -0.1238960 554 2.4830000 0.3549530 -0.0969499 555 0.8688000 0.0618941 0.2282150 556 0.3229000 -0.0050298 0.5693940 557S P 558 0.1098000 1.0000000 559S P 560 0.0351000 1.0000000 561S P 562 4.3429000 1.0000000 563S P 564 0.6433000 1.0000000 565S D 566 4.4754000 1.0000000 567S D 568 0.7881000 1.0000000 569S D 570 0.2532000 1.0000000 571end 572basis "Cl_cc-pVDZ-F12" SPHERICAL 573Cl S 574 456100.0000000 0.0000493 -0.0000138 0.0000042 575 68330.0000000 0.0003830 -0.0001073 0.0000324 576 15550.0000000 0.0020085 -0.0005651 0.0001711 577 4405.0000000 0.0083856 -0.0023614 0.0007142 578 1439.0000000 0.0294703 -0.0084589 0.0025671 579 520.4000000 0.0878325 -0.0259638 0.0078855 580 203.1000000 0.2114730 -0.0686362 0.0210867 581 83.9600000 0.3653640 -0.1418740 0.0442264 582 36.2000000 0.3408840 -0.1993190 0.0651670 583 15.8300000 0.1021330 -0.0195662 0.0060301 584 6.3340000 0.0031168 0.4997410 -0.2064950 585 2.6940000 0.0010575 0.5637360 -0.4058710 586 0.4313000 0.0001561 -0.0083509 0.7256610 587Cl S 588 0.9768000 1.0000000 589Cl S 590 0.1625000 1.0000000 591Cl S 592 0.0591000 1.0000000 593Cl P 594 663.3000000 0.0024045 -0.0006521 595 156.8000000 0.0192148 -0.0051944 596 49.9800000 0.0885097 -0.0246938 597 18.4200000 0.2560200 -0.0728167 598 7.2400000 0.4369270 -0.1340300 599 2.9220000 0.3503340 -0.0947742 600 1.0220000 0.0585495 0.2622890 601 0.3818000 -0.0045842 0.5646670 602Cl P 603 0.1301000 1.0000000 604Cl P 605 0.0419000 1.0000000 606Cl P 607 4.8105000 1.0000000 608Cl P 609 0.8030000 1.0000000 610Cl D 611 6.2142000 1.0000000 612Cl D 613 0.9921000 1.0000000 614Cl D 615 0.3064000 1.0000000 616end 617basis "Ar_cc-pVDZ-F12" SPHERICAL 618Ar S 619 545000.0000000 0.0000456 -0.0000130 0.0000040 620 81640.0000000 0.0003541 -0.0001004 0.0000314 621 18580.0000000 0.0018580 -0.0005296 0.0001656 622 5261.0000000 0.0077685 -0.0022140 0.0006917 623 1717.0000000 0.0274232 -0.0079684 0.0024979 624 619.9000000 0.0823836 -0.0245803 0.0077107 625 241.6000000 0.2012300 -0.0657798 0.0208714 626 99.7900000 0.3567810 -0.1379420 0.0443965 627 43.1500000 0.3495630 -0.2016300 0.0680224 628 19.1400000 0.1182660 -0.0412834 0.0141350 629 7.4880000 0.0056019 0.4846800 -0.2074890 630 3.2050000 0.0004835 0.5792240 -0.4250450 631 0.5204000 0.0000292 -0.0072755 0.7336270 632Ar S 633 1.1960000 1.0000000 634Ar S 635 0.1954000 1.0000000 636Ar S 637 0.0685000 1.0000000 638Ar P 639 761.8000000 0.0023698 -0.0006672 640 180.2000000 0.0190199 -0.0053272 641 57.5000000 0.0880807 -0.0255494 642 21.2400000 0.2563770 -0.0757197 643 8.3880000 0.4387110 -0.1411330 644 3.4160000 0.3475690 -0.0932768 645 1.2060000 0.0566740 0.2828720 646 0.4523000 -0.0052388 0.5624500 647Ar P 648 0.1545000 1.0000000 649Ar P 650 0.0487000 1.0000000 651Ar P 652 5.4424000 1.0000000 653Ar P 654 0.9664000 1.0000000 655Ar D 656 7.8669000 1.0000000 657Ar D 658 1.1969000 1.0000000 659Ar D 660 0.3460000 1.0000000 661end 662