/usr/share/mpqc/3.0.0-alpha/basis/cc-pwcvtz-nr.kv is in mpqc3-data 0.0~git20160216-1.
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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 | basis:(
% Correlation Consistent Basis Set for Sc
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Nonrelativistic correlation consistent polarized weighted Core Valence Triple-zeta Basis Set for Sc
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
scandium: "cc-pwCVTZ-NR": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8} = {
2.715278E+06 8.147221E-06 -4.722109E-06 9.139905E-07 -2.201951E-07 -3.757238E-07 -5.962768E-07 0.000000E+00 0.000000E+00 0.000000E+00
4.065984E+05 6.334788E-05 -3.671829E-05 7.108513E-06 -1.711419E-06 -2.981907E-06 -4.822853E-06 0.000000E+00 0.000000E+00 0.000000E+00
9.253004E+04 3.330384E-04 -1.930883E-04 3.738126E-05 -9.008469E-06 -1.522586E-05 -2.395005E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.620792E+04 1.404055E-03 -8.146870E-04 1.578828E-04 -3.799997E-05 -6.684686E-05 -1.090335E-04 0.000000E+00 0.000000E+00 0.000000E+00
8.549429E+03 5.081725E-03 -2.955526E-03 5.737686E-04 -1.383227E-04 -2.313129E-04 -3.601944E-04 0.000000E+00 0.000000E+00 0.000000E+00
3.085975E+03 1.626926E-02 -9.520035E-03 1.859244E-03 -4.473692E-04 -7.959729E-04 -1.311233E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.203172E+03 4.624577E-02 -2.746858E-02 5.433182E-03 -1.310691E-03 -2.161961E-03 -3.322435E-03 0.000000E+00 0.000000E+00 0.000000E+00
4.984869E+02 1.137223E-01 -6.991528E-02 1.425387E-02 -3.429860E-03 -6.206459E-03 -1.037520E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.167360E+02 2.257636E-01 -1.499251E-01 3.246144E-02 -7.847579E-03 -1.261905E-02 -1.892174E-02 0.000000E+00 0.000000E+00 0.000000E+00
9.787476E+01 3.106700E-01 -2.459153E-01 6.003454E-02 -1.447189E-02 -2.739459E-02 -4.755287E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.520433E+01 2.191906E-01 -2.401293E-01 6.916105E-02 -1.690669E-02 -2.336516E-02 -2.931692E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.021187E+01 7.215879E-02 3.567987E-02 -2.113084E-02 5.396115E-03 -5.734627E-03 -3.090088E-02 0.000000E+00 0.000000E+00 0.000000E+00
9.574751E+00 1.187030E-01 4.915023E-01 -2.666832E-01 6.671062E-02 1.536025E-01 3.074597E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.540346E+00 1.220532E-01 4.911381E-01 -4.367591E-01 1.178356E-01 1.447100E-01 1.803100E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.995687E+00 2.136795E-02 9.120633E-02 6.498243E-02 -2.738134E-02 9.359699E-02 2.358178E-01 0.000000E+00 0.000000E+00 0.000000E+00
9.422150E-01 -5.357246E-04 -5.356723E-03 7.009599E-01 -2.260149E-01 -8.687730E-01 -2.388544E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.178450E-01 2.435774E-04 8.812836E-04 4.515562E-01 -3.073539E-01 2.114597E-02 2.329407E+00 0.000000E+00 0.000000E+00 0.000000E+00
9.576100E-02 -8.796617E-05 -7.605536E-04 3.011910E-02 2.544054E-01 2.275498E+00 9.918252E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.135100E-02 7.878246E-05 6.340116E-04 -1.329480E-02 5.981590E-01 -1.190770E+00 -3.507240E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.387800E-02 -1.637155E-05 -1.556163E-04 4.633679E-03 3.115202E-01 -7.674257E-01 2.262804E+00 1.000000E+00 0.000000E+00 0.000000E+00
2.629500E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
6.174000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7} = {
1.059219E+04 4.500000E-05 -1.500000E-05 -4.000000E-06 4.000000E-06 9.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
2.507533E+03 4.010000E-04 -1.310000E-04 -3.200000E-05 3.900000E-05 7.400000E-05 0.000000E+00 0.000000E+00 0.000000E+00
8.144571E+02 2.302000E-03 -7.570000E-04 -1.850000E-04 2.210000E-04 4.790000E-04 0.000000E+00 0.000000E+00 0.000000E+00
3.115195E+02 1.003700E-02 -3.318000E-03 -8.080000E-04 9.840000E-04 1.869000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.319617E+02 3.495400E-02 -1.170600E-02 -2.870000E-03 3.423000E-03 7.424000E-03 0.000000E+00 0.000000E+00 0.000000E+00
5.998718E+01 9.790900E-02 -3.360400E-02 -8.207000E-03 9.993000E-03 1.876300E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.866250E+01 2.106800E-01 -7.487900E-02 -1.847300E-02 2.191600E-02 4.871700E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.410851E+01 3.300930E-01 -1.225480E-01 -3.010100E-02 3.700800E-02 6.544000E-02 0.000000E+00 0.000000E+00 0.000000E+00
7.103706E+00 3.310270E-01 -1.302760E-01 -3.294300E-02 3.779400E-02 1.079480E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.609200E+00 1.579600E-01 1.459600E-02 7.958000E-03 -4.379000E-03 -5.871300E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.776070E+00 2.209900E-02 3.091840E-01 8.799300E-02 -1.101640E-01 -1.703060E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.547600E-01 -1.605000E-03 4.629980E-01 1.523770E-01 -1.610170E-01 -7.549770E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.022390E-01 -1.326000E-03 3.049570E-01 9.717000E-02 -1.824820E-01 6.201170E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.546650E-01 -2.800000E-04 5.087800E-02 -2.569380E-01 3.886110E-01 1.167548E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.494500E-02 3.400000E-05 -4.493000E-03 -5.878150E-01 6.911000E-01 -1.009531E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.635900E-02 -1.300000E-05 1.832000E-03 -3.054210E-01 7.960400E-02 -1.889910E-01 1.000000E+00 0.000000E+00 0.000000E+00
3.435000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
8.071000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5} = {
5.051380E+01 4.266000E-03 -4.389000E-03 5.859000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.474050E+01 2.770800E-02 -2.836300E-02 3.732300E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.195000E+00 1.000010E-01 -1.051370E-01 1.419240E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.028460E+00 2.315810E-01 -2.348540E-01 3.068960E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.040860E-01 3.460330E-01 -3.246090E-01 3.081890E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.076890E-01 3.733740E-01 -6.428900E-02 -7.607170E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.113920E-01 2.642880E-01 6.017490E-01 -2.047750E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.735200E-02 6.366700E-02 3.903000E-01 7.892710E-01 1.000000E+00 0.000000E+00 0.000000E+00
1.854300E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
7.921000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2} = {
2.113800E+00 1.000000E+00 0.000000E+00 0.000000E+00
6.649000E-01 0.000000E+00 1.000000E+00 0.000000E+00
1.665000E-01 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1} = {
1.798100E+00 1.000000E+00 0.000000E+00
4.187000E-01 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Ti
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Nonrelativistic correlation consistent polarized weighted Core Valence Triple-zeta Basis Set for Ti
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
titanium: "cc-pwCVTZ-NR": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8} = {
3.014643E+06 8.060782E-06 -4.630486E-06 9.230559E-07 -2.180323E-07 -3.975126E-07 -6.302483E-07 0.000000E+00 0.000000E+00 0.000000E+00
4.514329E+05 6.267518E-05 -3.600451E-05 7.178974E-06 -1.694860E-06 -3.161080E-06 -5.084585E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.027338E+05 3.295006E-04 -1.893420E-04 3.775134E-05 -8.919208E-06 -1.609375E-05 -2.534482E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.909817E+04 1.389203E-03 -7.988781E-04 1.594532E-04 -3.763633E-05 -7.092947E-05 -1.148260E-04 0.000000E+00 0.000000E+00 0.000000E+00
9.492330E+03 5.028469E-03 -2.898698E-03 5.795150E-04 -1.369575E-04 -2.442710E-04 -3.817497E-04 0.000000E+00 0.000000E+00 0.000000E+00
3.426346E+03 1.610419E-02 -9.339701E-03 1.878414E-03 -4.432894E-04 -8.457892E-04 -1.379645E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.335896E+03 4.581232E-02 -2.697464E-02 5.492747E-03 -1.298868E-03 -2.282208E-03 -3.531666E-03 0.000000E+00 0.000000E+00 0.000000E+00
5.535026E+02 1.128613E-01 -6.878913E-02 1.443297E-02 -3.406752E-03 -6.619873E-03 -1.092225E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.406925E+02 2.248193E-01 -1.481037E-01 3.296408E-02 -7.810829E-03 -1.335024E-02 -2.029554E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.087293E+02 3.114571E-01 -2.445253E-01 6.125493E-02 -1.449245E-02 -2.955830E-02 -5.024404E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.026457E+01 2.224995E-01 -2.419916E-01 7.134113E-02 -1.708136E-02 -2.477039E-02 -3.316309E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.258004E+01 7.293128E-02 3.183790E-02 -1.973150E-02 4.897666E-03 -8.414624E-03 -3.098063E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.071432E+01 1.160683E-01 4.932686E-01 -2.741869E-01 6.753108E-02 1.693855E-01 3.244673E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.093546E+00 1.194774E-01 4.939655E-01 -4.440977E-01 1.173318E-01 1.500787E-01 2.155689E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.244183E+00 2.097868E-02 9.196313E-02 7.776084E-02 -2.985025E-02 9.787777E-02 1.499616E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.059570E+00 -5.091715E-04 -5.316992E-03 7.068444E-01 -2.277634E-01 -9.653608E-01 -2.420741E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.688490E-01 2.217859E-04 8.085624E-04 4.413892E-01 -2.928115E-01 1.489721E-01 2.530874E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.061430E-01 -7.636896E-05 -6.918459E-04 2.799769E-02 2.665300E-01 2.191179E+00 3.423600E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.526200E-02 7.719539E-05 6.086512E-04 -1.210790E-02 5.912406E-01 -1.243325E+00 -2.733722E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.546500E-02 -1.149056E-05 -1.313842E-04 4.324762E-03 3.037229E-01 -6.711916E-01 2.006268E+00 1.000000E+00 0.000000E+00 0.000000E+00
2.940900E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
7.072000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7} = {
1.191203E+04 4.400000E-05 -1.500000E-05 4.000000E-06 4.000000E-06 9.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
2.819947E+03 3.910000E-04 -1.310000E-04 3.100000E-05 3.900000E-05 7.300000E-05 0.000000E+00 0.000000E+00 0.000000E+00
9.159479E+02 2.248000E-03 -7.550000E-04 1.820000E-04 2.230000E-04 4.680000E-04 0.000000E+00 0.000000E+00 0.000000E+00
3.503842E+02 9.823000E-03 -3.319000E-03 7.950000E-04 9.920000E-04 1.856000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.484825E+02 3.433800E-02 -1.175000E-02 2.833000E-03 3.476000E-03 7.293000E-03 0.000000E+00 0.000000E+00 0.000000E+00
6.753944E+01 9.666600E-02 -3.392200E-02 8.154000E-03 1.017200E-02 1.885600E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.230332E+01 2.094170E-01 -7.616400E-02 1.847200E-02 2.257600E-02 4.840500E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.592786E+01 3.301890E-01 -1.257020E-01 3.040000E-02 3.823800E-02 6.737800E-02 0.000000E+00 0.000000E+00 0.000000E+00
8.038035E+00 3.319360E-01 -1.330980E-01 3.304700E-02 3.933700E-02 1.045410E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.093916E+00 1.584880E-01 1.740600E-02 -8.251000E-03 -6.106000E-03 -5.376000E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.022390E+00 2.231000E-02 3.151650E-01 -8.855400E-02 -1.129620E-01 -1.917490E-01 0.000000E+00 0.000000E+00 0.000000E+00
9.761020E-01 -1.566000E-03 4.618140E-01 -1.496120E-01 -1.681140E-01 -6.947200E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.595950E-01 -1.324000E-03 2.998560E-01 -9.422700E-02 -1.659320E-01 5.601620E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.771520E-01 -2.710000E-04 5.000000E-02 2.508460E-01 3.914030E-01 1.181336E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.351700E-02 3.200000E-05 -4.230000E-03 5.866430E-01 6.818400E-01 -9.932720E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.940100E-02 -1.200000E-05 1.725000E-03 3.135350E-01 8.403100E-02 -2.096810E-01 1.000000E+00 0.000000E+00 0.000000E+00
4.013600E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
9.399000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5} = {
6.401300E+01 3.887000E-03 -3.970000E-03 6.418000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.881790E+01 2.639900E-02 -2.687300E-02 4.380900E-02 0.000000E+00 0.000000E+00 0.000000E+00
6.728700E+00 9.751100E-02 -1.022750E-01 1.723250E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.664130E+00 2.328480E-01 -2.377280E-01 3.753320E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.078680E+00 3.531520E-01 -3.121140E-01 2.249470E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.232090E-01 3.721860E-01 -4.237800E-02 -7.919070E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.559990E-01 2.476720E-01 5.886580E-01 -1.044280E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.188400E-02 5.823600E-02 4.103020E-01 7.135420E-01 1.000000E+00 0.000000E+00 0.000000E+00
2.384400E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.082500E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2} = {
2.852400E+00 1.000000E+00 0.000000E+00 0.000000E+00
9.730000E-01 0.000000E+00 1.000000E+00 0.000000E+00
2.836000E-01 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1} = {
2.486100E+00 1.000000E+00 0.000000E+00
7.251000E-01 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for V
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Nonrelativistic correlation consistent polarized weighted Core Valence Triple-zeta Basis Set for V
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
vanadium: "cc-pwCVTZ-NR": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8} = {
3.321857E+06 8.039999E-06 -4.503003E-06 9.320648E-07 -2.158944E-07 -4.093416E-07 -6.539963E-07 0.000000E+00 0.000000E+00 0.000000E+00
4.974356E+05 6.251402E-05 -3.501295E-05 7.249306E-06 -1.678519E-06 -3.258956E-06 -5.267399E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.132027E+05 3.286553E-04 -1.841339E-04 3.811967E-05 -8.831213E-06 -1.656390E-05 -2.632092E-05 0.000000E+00 0.000000E+00 0.000000E+00
3.206333E+04 1.385697E-03 -7.769216E-04 1.610238E-04 -3.727769E-05 -7.316689E-05 -1.188719E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.045962E+04 5.016217E-03 -2.819505E-03 5.852210E-04 -1.356099E-04 -2.512784E-04 -3.968552E-04 0.000000E+00 0.000000E+00 0.000000E+00
3.775506E+03 1.606931E-02 -9.087486E-03 1.897502E-03 -4.392351E-04 -8.732657E-04 -1.427460E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.472040E+03 4.574242E-02 -2.627134E-02 5.550909E-03 -1.286948E-03 -2.347654E-03 -3.679181E-03 0.000000E+00 0.000000E+00 0.000000E+00
6.099331E+02 1.128544E-01 -6.712726E-02 1.460584E-02 -3.382149E-03 -6.853150E-03 -1.130774E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.652634E+02 2.254344E-01 -1.451130E-01 3.342974E-02 -7.765646E-03 -1.376420E-02 -2.128221E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.198607E+02 3.140461E-01 -2.412483E-01 6.235722E-02 -1.447985E-02 -3.084679E-02 -5.218271E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.544891E+01 2.267819E-01 -2.416314E-01 7.312435E-02 -1.715502E-02 -2.562208E-02 -3.599014E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.498372E+01 7.334069E-02 3.067362E-02 -1.911472E-02 4.610101E-03 -1.005123E-02 -3.088759E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.188056E+01 1.102474E-01 4.970415E-01 -2.817249E-01 6.827831E-02 1.795330E-01 3.380657E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.660311E+00 1.131358E-01 4.958875E-01 -4.488151E-01 1.161368E-01 1.522400E-01 2.389559E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.495703E+00 1.971295E-02 9.181868E-02 9.202696E-02 -3.277049E-02 9.483887E-02 7.609068E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.177866E+00 -4.719088E-04 -5.392514E-03 7.110117E-01 -2.280000E-01 -1.014876E+00 -2.408113E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.200440E-01 1.861606E-04 7.102380E-04 4.309274E-01 -2.793991E-01 2.308810E-01 2.633592E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.159650E-01 -6.208598E-05 -6.363128E-04 2.604589E-02 2.771165E-01 2.113321E+00 -5.358510E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.893800E-02 7.295314E-05 5.979932E-04 -1.101049E-02 5.852999E-01 -1.253048E+00 -2.230135E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.694600E-02 -6.362062E-06 -1.100879E-04 4.106300E-03 2.963946E-01 -6.139502E-01 1.820787E+00 1.000000E+00 0.000000E+00 0.000000E+00
3.286100E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
8.209000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7} = {
1.327320E+04 4.300000E-05 -1.500000E-05 4.000000E-06 4.000000E-06 9.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
3.142126E+03 3.840000E-04 -1.310000E-04 3.200000E-05 3.900000E-05 7.500000E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.020588E+03 2.210000E-03 -7.550000E-04 1.830000E-04 2.230000E-04 4.790000E-04 0.000000E+00 0.000000E+00 0.000000E+00
3.904407E+02 9.678000E-03 -3.325000E-03 8.020000E-04 9.960000E-04 1.906000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.655043E+02 3.393600E-02 -1.181100E-02 2.862000E-03 3.498000E-03 7.512000E-03 0.000000E+00 0.000000E+00 0.000000E+00
7.532006E+01 9.591700E-02 -3.425600E-02 8.287000E-03 1.029600E-02 1.953000E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.605503E+01 2.088530E-01 -7.736300E-02 1.887000E-02 2.296200E-02 5.040200E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.780436E+01 3.306600E-01 -1.284560E-01 3.130700E-02 3.920800E-02 7.068500E-02 0.000000E+00 0.000000E+00 0.000000E+00
9.002929E+00 3.323120E-01 -1.350780E-01 3.366000E-02 3.994300E-02 1.087750E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.594544E+00 1.581880E-01 2.083800E-02 -9.479000E-03 -7.121000E-03 -5.853600E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.276760E+00 2.225200E-02 3.204990E-01 -9.231300E-02 -1.162250E-01 -2.154480E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.101178E+00 -1.565000E-03 4.602600E-01 -1.489890E-01 -1.694960E-01 -6.773420E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.186380E-01 -1.353000E-03 2.953460E-01 -8.364400E-02 -1.553740E-01 5.859790E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.005650E-01 -2.650000E-04 4.904600E-02 2.493390E-01 3.950220E-01 1.129108E+00 0.000000E+00 0.000000E+00 0.000000E+00
8.129100E-02 2.900000E-05 -3.824000E-03 5.805150E-01 6.789080E-01 -9.740510E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.179500E-02 -1.100000E-05 1.585000E-03 3.223800E-01 8.312200E-02 -1.952640E-01 1.000000E+00 0.000000E+00 0.000000E+00
4.660200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.085200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5} = {
7.761150E+01 3.595000E-03 -3.818000E-03 6.001000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.291590E+01 2.521000E-02 -2.671700E-02 4.220600E-02 0.000000E+00 0.000000E+00 0.000000E+00
8.279540E+00 9.478600E-02 -1.036900E-01 1.707510E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.309930E+00 2.303630E-01 -2.476890E-01 3.855180E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.358630E+00 3.528940E-01 -3.115230E-01 2.062040E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.413500E-01 3.704140E-01 -2.282700E-02 -7.786690E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.023560E-01 2.457180E-01 5.697260E-01 -1.147210E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.756800E-02 6.099300E-02 4.194930E-01 7.270620E-01 1.000000E+00 0.000000E+00 0.000000E+00
2.924000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.359700E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2} = {
3.638900E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.297700E+00 0.000000E+00 1.000000E+00 0.000000E+00
4.125000E-01 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1} = {
3.359700E+00 1.000000E+00 0.000000E+00
1.136800E+00 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Cr
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Nonrelativistic correlation consistent polarized weighted Core Valence Triple-zeta Basis Set for Cr
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
chromium: "cc-pwCVTZ-NR": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8} = {
6.177194E+06 4.128667E-06 -2.301772E-06 4.862957E-07 -1.102451E-07 2.179893E-07 -3.669010E-07 0.000000E+00 0.000000E+00 0.000000E+00
9.249295E+05 3.210767E-05 -1.789536E-05 3.776645E-06 -8.530233E-07 1.612940E-06 -2.768353E-06 0.000000E+00 0.000000E+00 0.000000E+00
2.104865E+05 1.688416E-04 -9.416174E-05 1.990664E-05 -4.520358E-06 9.111842E-06 -1.521014E-05 0.000000E+00 0.000000E+00 0.000000E+00
5.962005E+04 7.128520E-04 -3.975074E-04 8.389164E-05 -1.891612E-05 3.500645E-05 -6.066288E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.945076E+04 2.589325E-03 -1.447025E-03 3.065706E-04 -6.974344E-05 1.435315E-04 -2.374959E-04 0.000000E+00 0.000000E+00 0.000000E+00
7.022056E+03 8.377350E-03 -4.694622E-03 9.944107E-04 -2.237867E-04 4.035896E-04 -7.077071E-04 0.000000E+00 0.000000E+00 0.000000E+00
2.738763E+03 2.441725E-02 -1.382387E-02 2.961959E-03 -6.754503E-04 1.425177E-03 -2.334389E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.135814E+03 6.365135E-02 -3.674643E-02 7.969473E-03 -1.789346E-03 3.114009E-03 -5.555062E-03 0.000000E+00 0.000000E+00 0.000000E+00
4.950923E+02 1.427618E-01 -8.647185E-02 1.955017E-02 -4.477858E-03 9.814449E-03 -1.585142E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.247487E+02 2.541275E-01 -1.696735E-01 4.085035E-02 -9.140144E-03 1.474698E-02 -2.737888E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.053836E+02 3.009512E-01 -2.507089E-01 6.929003E-02 -1.610562E-02 3.911512E-02 -6.106975E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.019359E+01 1.766513E-01 -1.961156E-01 6.146984E-02 -1.334870E-02 9.170888E-03 -2.887227E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.224957E+01 6.936709E-02 1.457244E-01 -6.981302E-02 1.426027E-02 1.559878E-02 6.813714E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.098265E+01 1.179579E-01 5.466706E-01 -3.517597E-01 8.931690E-02 -2.816844E-01 4.327670E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.383665E+00 8.916187E-02 3.979434E-01 -3.828629E-01 8.885279E-02 -6.895261E-03 1.968410E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.343685E+00 1.103630E-02 5.277007E-02 2.676401E-01 -6.368776E-02 -1.769781E-01 -3.764657E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.105202E+00 -3.546048E-04 -4.374537E-03 7.175950E-01 -2.783262E-01 1.443061E+00 -2.052473E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.878480E-01 1.057311E-04 3.204035E-04 3.020814E-01 -1.830071E-01 -1.029318E+00 2.975741E+00 0.000000E+00 0.000000E+00 0.000000E+00
8.959900E-02 1.114640E-05 -5.142077E-05 7.749514E-03 6.790937E-01 -1.307667E+00 -2.211705E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.342300E-02 2.661387E-05 1.584134E-04 2.696096E-04 4.672953E-01 1.503842E+00 1.370188E+00 1.000000E+00 0.000000E+00 0.000000E+00
4.788000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.140400E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7} = {
1.445420E+04 4.400000E-05 -1.500000E-05 4.000000E-06 4.000000E-06 1.000000E-05 0.000000E+00 0.000000E+00 0.000000E+00
3.421676E+03 3.890000E-04 -1.350000E-04 3.200000E-05 4.000000E-05 7.900000E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.111387E+03 2.241000E-03 -7.770000E-04 1.850000E-04 2.290000E-04 5.120000E-04 0.000000E+00 0.000000E+00 0.000000E+00
4.251918E+02 9.821000E-03 -3.427000E-03 8.100000E-04 1.019000E-03 2.023000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.802623E+02 3.447100E-02 -1.218900E-02 2.906000E-03 3.602000E-03 8.055000E-03 0.000000E+00 0.000000E+00 0.000000E+00
8.206117E+01 9.746000E-02 -3.538800E-02 8.391000E-03 1.055000E-02 2.077200E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.929726E+01 2.119850E-01 -7.991500E-02 1.919300E-02 2.370200E-02 5.422400E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.941959E+01 3.339900E-01 -1.323350E-01 3.156400E-02 3.998800E-02 7.468500E-02 0.000000E+00 0.000000E+00 0.000000E+00
9.828899E+00 3.301370E-01 -1.354010E-01 3.341700E-02 4.043700E-02 1.159890E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.016810E+00 1.522270E-01 3.200800E-02 -1.290700E-02 -1.207400E-02 -7.658400E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.487091E+00 2.042500E-02 3.338490E-01 -9.365900E-02 -1.189390E-01 -2.439310E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.198780E+00 -1.360000E-03 4.617730E-01 -1.499770E-01 -1.781000E-01 -6.801810E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.586950E-01 -1.195000E-03 2.812900E-01 -6.723400E-02 -1.238650E-01 7.336640E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.089240E-01 -1.970000E-04 4.184300E-02 2.707590E-01 4.297220E-01 9.991200E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.460800E-02 2.300000E-05 -4.002000E-03 5.758070E-01 6.507860E-01 -1.017081E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.325800E-02 -9.000000E-06 1.521000E-03 3.011210E-01 6.417100E-02 -1.200910E-01 1.000000E+00 0.000000E+00 0.000000E+00
5.250900E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.205100E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5} = {
8.857680E+01 3.621000E-03 -4.122000E-03 5.954000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.620450E+01 2.576600E-02 -2.930700E-02 4.253200E-02 0.000000E+00 0.000000E+00 0.000000E+00
9.517470E+00 9.755600E-02 -1.150620E-01 1.745110E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.822480E+00 2.363120E-01 -2.730680E-01 3.939000E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.575120E+00 3.582860E-01 -3.144230E-01 1.492790E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.289280E-01 3.685430E-01 4.209700E-02 -8.102450E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.344240E-01 2.354940E-01 5.914030E-01 1.091100E-02 0.000000E+00 0.000000E+00 0.000000E+00
7.681500E-02 5.315600E-02 3.582150E-01 7.014040E-01 1.000000E+00 0.000000E+00 0.000000E+00
3.407700E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.592200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2} = {
4.385700E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.601800E+00 0.000000E+00 1.000000E+00 0.000000E+00
5.315000E-01 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1} = {
4.073000E+00 1.000000E+00 0.000000E+00
1.445900E+00 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Mn
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Nonrelativistic correlation consistent polarized weighted Core Valence Triple-zeta Basis Set for Mn
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
manganese: "cc-pwCVTZ-NR": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8} = {
3.960805E+06 8.242127E-06 -3.936095E-06 9.462709E-07 -2.095391E-07 -4.121231E-07 -6.805493E-07 0.000000E+00 0.000000E+00 0.000000E+00
5.931155E+05 6.408587E-05 -3.060481E-05 7.360584E-06 -1.629439E-06 -3.282099E-06 -5.460516E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.349768E+05 3.369253E-04 -1.609626E-04 3.869935E-05 -8.570592E-06 -1.667433E-05 -2.743893E-05 0.000000E+00 0.000000E+00 0.000000E+00
3.823067E+04 1.420648E-03 -6.792348E-04 1.635110E-04 -3.619272E-05 -7.369999E-05 -1.230291E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.247154E+04 5.143683E-03 -2.466182E-03 5.941775E-04 -1.316146E-04 -2.529495E-04 -4.146269E-04 0.000000E+00 0.000000E+00 0.000000E+00
4.501743E+03 1.648569E-02 -7.957629E-03 1.927737E-03 -4.266810E-04 -8.801425E-04 -1.475151E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.755212E+03 4.698560E-02 -2.307248E-02 5.641731E-03 -1.250270E-03 -2.365482E-03 -3.859140E-03 0.000000E+00 0.000000E+00 0.000000E+00
7.273039E+02 1.162437E-01 -5.932956E-02 1.487848E-02 -3.294665E-03 -6.926354E-03 -1.168405E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.163678E+02 2.335277E-01 -1.299451E-01 3.414783E-02 -7.581860E-03 -1.393851E-02 -2.257185E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.430098E+02 3.292837E-01 -2.212352E-01 6.405794E-02 -1.422864E-02 -3.143840E-02 -5.399759E-02 0.000000E+00 0.000000E+00 0.000000E+00
6.621805E+01 2.440304E-01 -2.292550E-01 7.557659E-02 -1.693796E-02 -2.625749E-02 -4.032351E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.991896E+01 7.219806E-02 3.580733E-02 -1.946070E-02 4.454298E-03 -1.048313E-02 -2.742526E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.430318E+01 7.687806E-02 5.107602E-01 -2.957874E-01 6.867042E-02 1.856472E-01 3.485593E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.839451E+00 7.852235E-02 5.008307E-01 -4.521170E-01 1.113335E-01 1.524839E-01 2.757818E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.012374E+00 1.294109E-02 9.011830E-02 1.224531E-01 -3.900820E-02 7.411368E-02 -5.499812E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.418808E+00 -3.784873E-04 -6.909909E-03 7.169756E-01 -2.215755E-01 -1.018097E+00 -2.292545E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.236240E-01 -2.503203E-05 -1.912925E-04 4.092712E-01 -2.544359E-01 2.980372E-01 2.635644E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.340980E-01 -2.421517E-05 -6.032312E-04 2.221969E-02 2.865866E-01 1.971989E+00 -3.379113E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.554800E-02 3.462071E-05 5.621608E-04 -9.011202E-03 5.755741E-01 -1.179253E+00 -1.789607E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.958400E-02 4.261482E-07 -1.021109E-04 3.691727E-03 2.898778E-01 -5.837703E-01 1.628936E+00 1.000000E+00 0.000000E+00 0.000000E+00
4.109000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.065600E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7} = {
1.620586E+04 4.200000E-05 -1.500000E-05 3.000000E-06 4.000000E-06 1.000000E-05 0.000000E+00 0.000000E+00 0.000000E+00
3.836274E+03 3.730000E-04 -1.290000E-04 3.000000E-05 4.000000E-05 8.100000E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.246048E+03 2.149000E-03 -7.480000E-04 1.720000E-04 2.260000E-04 5.120000E-04 0.000000E+00 0.000000E+00 0.000000E+00
4.767535E+02 9.445000E-03 -3.308000E-03 7.620000E-04 1.013000E-03 2.071000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.021895E+02 3.329700E-02 -1.181100E-02 2.726000E-03 3.575000E-03 8.111000E-03 0.000000E+00 0.000000E+00 0.000000E+00
9.209487E+01 9.475900E-02 -3.453300E-02 7.976000E-03 1.061200E-02 2.155700E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.414720E+01 2.081440E-01 -7.878500E-02 1.828700E-02 2.390200E-02 5.531600E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.185468E+01 3.318050E-01 -1.321830E-01 3.077600E-02 4.127900E-02 8.026300E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.108596E+01 3.331750E-01 -1.371950E-01 3.237300E-02 4.147500E-02 1.177300E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.674108E+00 1.576010E-01 2.707500E-02 -9.978000E-03 -9.458000E-03 -6.506900E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.823170E+00 2.144500E-02 3.288910E-01 -9.052900E-02 -1.236950E-01 -2.829140E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.368621E+00 -2.558000E-03 4.572800E-01 -1.380040E-01 -1.743920E-01 -6.491660E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.444310E-01 -2.027000E-03 2.889080E-01 -7.796500E-02 -1.291700E-01 6.925670E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.483820E-01 -3.600000E-04 4.743300E-02 2.295600E-01 4.003480E-01 9.789900E-01 0.000000E+00 0.000000E+00 0.000000E+00
9.725500E-02 3.400000E-05 -3.522000E-03 5.761220E-01 6.696460E-01 -9.213570E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.663300E-02 -1.300000E-05 1.456000E-03 3.485380E-01 8.273200E-02 -1.699150E-01 1.000000E+00 0.000000E+00 0.000000E+00
6.029100E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.387400E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5} = {
1.006630E+02 3.579000E-03 -3.454000E-03 5.685000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.983360E+01 2.582700E-02 -2.492500E-02 4.117100E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.088940E+01 9.855900E-02 -9.763500E-02 1.693220E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.393580E+00 2.383270E-01 -2.366920E-01 3.859120E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.817820E+00 3.587070E-01 -2.923500E-01 1.869090E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.278270E-01 3.650920E-01 -4.973000E-03 -6.781130E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.712950E-01 2.337380E-01 5.065880E-01 -2.582600E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.830900E-02 5.661800E-02 4.979510E-01 7.679850E-01 1.000000E+00 0.000000E+00 0.000000E+00
3.942500E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.848700E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2} = {
5.181600E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.923200E+00 0.000000E+00 1.000000E+00 0.000000E+00
6.543000E-01 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1} = {
4.753800E+00 1.000000E+00 0.000000E+00
1.733500E+00 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Fe
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Nonrelativistic correlation consistent polarized weighted Core Valence Triple-zeta Basis Set for Fe
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
iron: "cc-pwCVTZ-NR": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8} = {
4.316265E+06 8.048803E-06 -4.155954E-06 9.532178E-07 -2.063008E-07 -4.009367E-07 -6.966042E-07 0.000000E+00 0.000000E+00 0.000000E+00
6.463424E+05 6.258306E-05 -3.231401E-05 7.414605E-06 -1.604169E-06 -3.189255E-06 -5.568036E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.470897E+05 3.290239E-04 -1.699525E-04 3.898393E-05 -8.438437E-06 -1.623079E-05 -2.813684E-05 0.000000E+00 0.000000E+00 0.000000E+00
4.166152E+04 1.387355E-03 -7.171369E-04 1.647152E-04 -3.563151E-05 -7.157920E-05 -1.252418E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.359077E+04 5.023256E-03 -2.603625E-03 5.985980E-04 -1.295998E-04 -2.463958E-04 -4.260787E-04 0.000000E+00 0.000000E+00 0.000000E+00
4.905750E+03 1.610140E-02 -8.399109E-03 1.942390E-03 -4.201534E-04 -8.544907E-04 -1.499060E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.912746E+03 4.590034E-02 -2.434109E-02 5.687237E-03 -1.231954E-03 -2.307593E-03 -3.979103E-03 0.000000E+00 0.000000E+00 0.000000E+00
7.926043E+02 1.136154E-01 -6.251948E-02 1.501329E-02 -3.248922E-03 -6.728292E-03 -1.185686E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.448065E+02 2.283869E-01 -1.365929E-01 3.452455E-02 -7.493717E-03 -1.366165E-02 -2.346734E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.558999E+02 3.221159E-01 -2.312707E-01 6.495820E-02 -1.410102E-02 -3.062240E-02 -5.467736E-02 0.000000E+00 0.000000E+00 0.000000E+00
7.223091E+01 2.383661E-01 -2.383734E-01 7.716194E-02 -1.691600E-02 -2.631137E-02 -4.393820E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.272506E+01 7.404667E-02 3.123837E-02 -1.873411E-02 4.218996E-03 -9.760183E-03 -2.376103E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.566762E+01 9.214197E-02 5.086818E-01 -3.009185E-01 6.833810E-02 1.801906E-01 3.435928E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.503483E+00 9.339790E-02 4.987695E-01 -4.554661E-01 1.098201E-01 1.529634E-01 3.192960E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.312223E+00 1.573965E-02 9.033552E-02 1.286463E-01 -4.009005E-02 5.505413E-02 -1.343207E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.558471E+00 -4.186682E-04 -6.005337E-03 7.183316E-01 -2.174739E-01 -9.551364E-01 -2.221020E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.839140E-01 5.376318E-05 2.312454E-04 4.051743E-01 -2.465135E-01 2.586813E-01 2.571142E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.467570E-01 -3.816654E-05 -5.643680E-04 2.168227E-02 2.731435E-01 1.834049E+00 -2.292404E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.058300E-02 4.319603E-05 4.992260E-04 -8.343566E-03 5.748321E-01 -9.333240E-01 -1.832452E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.144900E-02 -3.401019E-06 -1.015293E-04 3.658979E-03 3.012713E-01 -6.981605E-01 1.591333E+00 1.000000E+00 0.000000E+00 0.000000E+00
4.611600E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.216900E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7} = {
1.774569E+04 4.100000E-05 -1.500000E-05 3.000000E-06 5.000000E-06 1.100000E-05 0.000000E+00 0.000000E+00 0.000000E+00
4.200721E+03 3.690000E-04 -1.300000E-04 2.900000E-05 4.200000E-05 8.700000E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.364429E+03 2.129000E-03 -7.510000E-04 1.650000E-04 2.410000E-04 5.410000E-04 0.000000E+00 0.000000E+00 0.000000E+00
5.220806E+02 9.369000E-03 -3.329000E-03 7.340000E-04 1.085000E-03 2.226000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.214595E+02 3.309700E-02 -1.191200E-02 2.626000E-03 3.831000E-03 8.593000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.009096E+02 9.443100E-02 -3.493300E-02 7.725000E-03 1.142300E-02 2.333900E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.840115E+01 2.080770E-01 -7.998900E-02 1.773300E-02 2.579200E-02 5.884400E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.398536E+01 3.323330E-01 -1.346360E-01 3.005500E-02 4.481800E-02 8.828900E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.218250E+01 3.329870E-01 -1.385980E-01 3.109400E-02 4.459800E-02 1.231920E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.242298E+00 1.568430E-01 3.027800E-02 -1.004800E-02 -1.117700E-02 -6.318600E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.110944E+00 2.154900E-02 3.332160E-01 -8.830600E-02 -1.381340E-01 -3.549020E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.509958E+00 -2.095000E-03 4.561530E-01 -1.298240E-01 -1.882850E-01 -6.197080E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.108450E-01 -1.739000E-03 2.850510E-01 -7.693700E-02 -1.073990E-01 8.129860E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.731900E-01 -3.000000E-04 4.614400E-02 2.126610E-01 4.448630E-01 8.191180E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.042330E-01 2.900000E-05 -3.249000E-03 5.730610E-01 6.402390E-01 -9.017050E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.829100E-02 -1.100000E-05 1.357000E-03 3.696510E-01 6.445700E-02 -1.359130E-01 1.000000E+00 0.000000E+00 0.000000E+00
6.711000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.607900E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5} = {
1.133440E+02 3.530000E-03 -3.890000E-03 5.695000E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.364140E+01 2.578400E-02 -2.844200E-02 4.200100E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.233100E+01 9.911900E-02 -1.124290E-01 1.735400E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.994780E+00 2.390730E-01 -2.742570E-01 4.101570E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.072800E+00 3.571990E-01 -3.155460E-01 1.132520E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.307530E-01 3.621880E-01 5.710900E-02 -7.696800E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.091780E-01 2.364610E-01 5.636040E-01 -3.164300E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.001300E-01 6.011800E-02 3.846370E-01 7.137970E-01 1.000000E+00 0.000000E+00 0.000000E+00
4.532600E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.130300E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2} = {
6.052200E+00 1.000000E+00 0.000000E+00 0.000000E+00
2.281800E+00 0.000000E+00 1.000000E+00 0.000000E+00
7.920000E-01 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1} = {
5.547600E+00 1.000000E+00 0.000000E+00
2.089700E+00 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Co
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Nonrelativistic correlation consistent polarized weighted Core Valence Triple-zeta Basis Set for Co
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
cobalt: "cc-pwCVTZ-NR": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8} = {
4.675675E+06 7.979026E-06 -4.200240E-06 9.592692E-07 -2.028840E-07 -3.863053E-07 -7.174687E-07 0.000000E+00 0.000000E+00 0.000000E+00
7.001615E+05 6.204071E-05 -3.265831E-05 7.461851E-06 -1.577580E-06 -3.068788E-06 -5.722157E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.593373E+05 3.261735E-04 -1.717644E-04 3.923137E-05 -8.298813E-06 -1.564826E-05 -2.900970E-05 0.000000E+00 0.000000E+00 0.000000E+00
4.513046E+04 1.375360E-03 -7.247853E-04 1.657706E-04 -3.504154E-05 -6.883588E-05 -1.285845E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.472238E+04 4.979997E-03 -2.631462E-03 6.024335E-04 -1.274655E-04 -2.377367E-04 -4.398434E-04 0.000000E+00 0.000000E+00 0.000000E+00
5.314222E+03 1.596434E-02 -8.489272E-03 1.955217E-03 -4.132695E-04 -8.213173E-04 -1.537586E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.072018E+03 4.552086E-02 -2.460619E-02 5.726326E-03 -1.212261E-03 -2.229630E-03 -4.116022E-03 0.000000E+00 0.000000E+00 0.000000E+00
8.586188E+02 1.127385E-01 -6.322059E-02 1.512984E-02 -3.199318E-03 -6.467841E-03 -1.215514E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.735497E+02 2.268262E-01 -1.381957E-01 3.483973E-02 -7.390972E-03 -1.325463E-02 -2.440441E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.689229E+02 3.203074E-01 -2.340680E-01 6.570351E-02 -1.393649E-02 -2.946686E-02 -5.601976E-02 0.000000E+00 0.000000E+00 0.000000E+00
7.829639E+01 2.374021E-01 -2.415002E-01 7.831503E-02 -1.678575E-02 -2.599066E-02 -4.689449E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.552123E+01 7.477686E-02 3.035312E-02 -1.877037E-02 4.149856E-03 -8.499807E-03 -2.168828E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.704144E+01 9.581872E-02 5.101341E-01 -3.062663E-01 6.797646E-02 1.727316E-01 3.477789E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.173000E+00 9.649911E-02 4.974939E-01 -4.566429E-01 1.075807E-01 1.512189E-01 3.500597E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.610318E+00 1.623362E-02 8.970746E-02 1.378169E-01 -4.166022E-02 3.554509E-02 -2.048551E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.697047E+00 -4.535497E-04 -5.941034E-03 7.193676E-01 -2.128044E-01 -8.829353E-01 -2.163211E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.435320E-01 5.113519E-05 2.175362E-04 3.992579E-01 -2.381360E-01 2.143530E-01 2.524091E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.583440E-01 -4.174508E-05 -5.480155E-04 2.079933E-02 2.650788E-01 1.711865E+00 -1.590011E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.503600E-02 4.027577E-05 4.525804E-04 -7.820663E-03 5.722774E-01 -7.140037E-01 -1.825267E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.309100E-02 -5.789067E-06 -1.066748E-04 3.533911E-03 3.091556E-01 -8.027727E-01 1.534207E+00 1.000000E+00 0.000000E+00 0.000000E+00
5.143100E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.358000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7} = {
1.926778E+04 4.100000E-05 -1.500000E-05 -3.000000E-06 5.000000E-06 1.100000E-05 0.000000E+00 0.000000E+00 0.000000E+00
4.560986E+03 3.690000E-04 -1.310000E-04 -2.900000E-05 4.500000E-05 9.200000E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.481436E+03 2.128000E-03 -7.580000E-04 -1.670000E-04 2.550000E-04 5.630000E-04 0.000000E+00 0.000000E+00 0.000000E+00
5.668671E+02 9.372000E-03 -3.363000E-03 -7.420000E-04 1.144000E-03 2.354000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.404910E+02 3.315500E-02 -1.205400E-02 -2.662000E-03 4.061000E-03 8.976000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.096105E+02 9.475200E-02 -3.542400E-02 -7.841000E-03 1.209500E-02 2.481000E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.259491E+01 2.090930E-01 -8.128700E-02 -1.805100E-02 2.747600E-02 6.158000E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.608361E+01 3.337220E-01 -1.369080E-01 -3.058000E-02 4.755700E-02 9.477700E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.326143E+01 3.322080E-01 -1.390190E-01 -3.131200E-02 4.730200E-02 1.266930E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.799778E+00 1.546130E-01 3.546800E-02 1.131100E-02 -1.441800E-02 -6.375400E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.393414E+00 2.090200E-02 3.384980E-01 8.999000E-02 -1.500620E-01 -4.185660E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.648766E+00 -2.024000E-03 4.544330E-01 1.307330E-01 -1.990920E-01 -5.678650E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.762820E-01 -1.697000E-03 2.797930E-01 7.180800E-02 -7.978300E-02 8.754060E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.980030E-01 -2.800000E-04 4.477600E-02 -2.216580E-01 4.590350E-01 7.182630E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.136180E-01 2.600000E-05 -3.151000E-03 -5.710250E-01 6.174950E-01 -8.747220E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.162400E-02 -1.000000E-05 1.317000E-03 -3.637890E-01 6.469000E-02 -1.319270E-01 1.000000E+00 0.000000E+00 0.000000E+00
7.690900E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.761700E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5} = {
1.262640E+02 3.510000E-03 -4.067000E-03 5.470000E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.752260E+01 2.588400E-02 -3.005300E-02 4.081300E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.380210E+01 1.000580E-01 -1.196200E-01 1.689780E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.609270E+00 2.405470E-01 -2.915130E-01 4.093590E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.333690E+00 3.568430E-01 -3.180480E-01 8.631600E-02 0.000000E+00 0.000000E+00 0.000000E+00
9.364150E-01 3.595790E-01 9.169800E-02 -7.690080E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.482370E-01 2.366290E-01 5.608230E-01 3.355000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.123530E-01 6.212900E-02 3.586780E-01 7.184230E-01 1.000000E+00 0.000000E+00 0.000000E+00
5.127800E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.409400E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2} = {
6.961000E+00 1.000000E+00 0.000000E+00 0.000000E+00
2.648900E+00 0.000000E+00 1.000000E+00 0.000000E+00
9.309000E-01 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1} = {
6.372100E+00 1.000000E+00 0.000000E+00
2.470900E+00 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Ni
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Nonrelativistic correlation consistent polarized weighted Core Valence Triple-zeta Basis Set for Ni
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
nickel: "cc-pwCVTZ-NR": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8} = {
5.045991E+06 8.208996E-06 -3.657849E-06 9.594149E-07 -2.013753E-07 -3.924245E-07 -7.303633E-07 0.000000E+00 0.000000E+00 0.000000E+00
7.556142E+05 6.382884E-05 -2.844094E-05 7.462614E-06 -1.565832E-06 -3.113909E-06 -5.802013E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.719568E+05 3.355800E-04 -1.495928E-04 3.923843E-05 -8.237182E-06 -1.590447E-05 -2.958547E-05 0.000000E+00 0.000000E+00 0.000000E+00
4.870479E+04 1.415075E-03 -6.313009E-04 1.657868E-04 -3.478105E-05 -6.981394E-05 -1.301499E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.588841E+04 5.124444E-03 -2.293052E-03 6.025905E-04 -1.265265E-04 -2.417848E-04 -4.495332E-04 0.000000E+00 0.000000E+00 0.000000E+00
5.735123E+03 1.643256E-02 -7.405123E-03 1.955662E-03 -4.102589E-04 -8.326195E-04 -1.553314E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.236137E+03 4.689398E-02 -2.152032E-02 5.730391E-03 -1.203834E-03 -2.270294E-03 -4.219884E-03 0.000000E+00 0.000000E+00 0.000000E+00
9.266468E+02 1.163534E-01 -5.560974E-02 1.514756E-02 -3.179062E-03 -6.557427E-03 -1.225419E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.031743E+02 2.350511E-01 -1.230176E-01 3.493499E-02 -7.353828E-03 -1.354288E-02 -2.519707E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.823476E+02 3.350184E-01 -2.130104E-01 6.598072E-02 -1.389022E-02 -2.989768E-02 -5.621717E-02 0.000000E+00 0.000000E+00 0.000000E+00
8.454885E+01 2.534779E-01 -2.265837E-01 7.893083E-02 -1.677875E-02 -2.693106E-02 -5.022229E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.839634E+01 7.300901E-02 3.546796E-02 -1.906249E-02 4.163378E-03 -7.827693E-03 -1.677412E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.845859E+01 6.184244E-02 5.181697E-01 -3.095921E-01 6.814703E-02 1.741667E-01 3.388021E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.863548E+00 6.302956E-02 5.025630E-01 -4.558610E-01 1.061029E-01 1.595468E-01 3.984975E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.916227E+00 1.008063E-02 8.955674E-02 1.482931E-01 -4.339980E-02 1.995550E-02 -3.032053E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.838870E+00 -2.244528E-04 -7.031311E-03 7.134039E-01 -2.094950E-01 -8.897000E-01 -2.079619E+00 0.000000E+00 0.000000E+00 0.000000E+00
8.043620E-01 -5.932767E-05 -4.339167E-04 3.976063E-01 -2.310271E-01 2.486892E-01 2.500542E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.697970E-01 -1.158562E-05 -5.831711E-04 2.295523E-02 2.590532E-01 1.613012E+00 -2.169002E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.930600E-02 8.115109E-06 4.228788E-04 -9.151758E-03 5.691426E-01 -5.990277E-01 -1.709178E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.467700E-02 -1.681699E-06 -1.266714E-04 3.875414E-03 3.158125E-01 -8.369078E-01 1.469166E+00 1.000000E+00 0.000000E+00 0.000000E+00
5.740800E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.517200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7} = {
2.102792E+04 4.100000E-05 -1.500000E-05 3.000000E-06 6.000000E-06 1.100000E-05 0.000000E+00 0.000000E+00 0.000000E+00
4.977560E+03 3.630000E-04 -1.290000E-04 2.600000E-05 5.300000E-05 9.500000E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.616740E+03 2.097000E-03 -7.490000E-04 1.520000E-04 3.050000E-04 5.800000E-04 0.000000E+00 0.000000E+00 0.000000E+00
6.186718E+02 9.250000E-03 -3.328000E-03 6.780000E-04 1.364000E-03 2.451000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.625183E+02 3.279600E-02 -1.194700E-02 2.427000E-03 4.876000E-03 9.282000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.196907E+02 9.400400E-02 -3.524200E-02 7.201000E-03 1.450300E-02 2.600900E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.746585E+01 2.082800E-01 -8.120400E-02 1.657800E-02 3.329600E-02 6.409600E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.852829E+01 3.336540E-01 -1.374930E-01 2.839200E-02 5.748200E-02 1.007100E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.452148E+01 3.329040E-01 -1.392260E-01 2.859900E-02 5.870200E-02 1.325390E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.453850E+00 1.553720E-01 3.601600E-02 -1.013200E-02 -1.990400E-02 -6.508900E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.723553E+00 2.085900E-02 3.391280E-01 -8.291200E-02 -1.946950E-01 -4.897560E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.809813E+00 -2.440000E-03 4.504720E-01 -1.159980E-01 -2.396130E-01 -4.984550E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.513360E-01 -1.998000E-03 2.817830E-01 -7.279500E-02 -2.232000E-03 9.663570E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.248140E-01 -3.380000E-04 4.789800E-02 1.956400E-01 5.214350E-01 5.283790E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.195220E-01 3.500000E-05 -2.987000E-03 5.670990E-01 5.455400E-01 -8.676760E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.236600E-02 -1.200000E-05 1.309000E-03 3.952700E-01 4.362200E-02 -1.044560E-01 1.000000E+00 0.000000E+00 0.000000E+00
8.687900E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.008000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5} = {
1.402527E+02 3.376000E-03 -3.495000E-03 5.052000E-03 0.000000E+00 0.000000E+00 0.000000E+00
4.172610E+01 2.514100E-02 -2.601500E-02 3.808700E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.539810E+01 9.774600E-02 -1.038760E-01 1.561130E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.277100E+00 2.347090E-01 -2.520700E-01 3.861560E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.618500E+00 3.469450E-01 -2.945800E-01 1.756050E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.052600E+00 3.510680E-01 1.152000E-03 -6.268070E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.916000E-01 2.502550E-01 4.385890E-01 -3.427750E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.262000E-01 1.000820E-01 5.436260E-01 7.918190E-01 1.000000E+00 0.000000E+00 0.000000E+00
5.788200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.712700E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2} = {
8.074800E+00 1.000000E+00 0.000000E+00 0.000000E+00
3.119600E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.128600E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1} = {
7.356200E+00 1.000000E+00 0.000000E+00
2.977100E+00 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Cu
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Nonrelativistic correlation consistent polarized weighted Core Valence Triple-zeta Basis Set for Cu
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
copper: "cc-pwCVTZ-NR": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8} = {
5.430321E+06 7.801026E-06 -4.404706E-06 9.704682E-07 -1.959354E-07 -3.532229E-07 -7.508267E-07 0.000000E+00 0.000000E+00 0.000000E+00
8.131665E+05 6.065666E-05 -3.424801E-05 7.549245E-06 -1.523472E-06 -2.798812E-06 -5.972018E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.850544E+05 3.188964E-04 -1.801238E-04 3.968892E-05 -8.014808E-06 -1.432517E-05 -3.039682E-05 0.000000E+00 0.000000E+00 0.000000E+00
5.241466E+04 1.344687E-03 -7.600455E-04 1.677200E-04 -3.383992E-05 -6.270946E-05 -1.340405E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.709868E+04 4.869050E-03 -2.759348E-03 6.095101E-04 -1.231191E-04 -2.179490E-04 -4.615778E-04 0.000000E+00 0.000000E+00 0.000000E+00
6.171994E+03 1.561013E-02 -8.900970E-03 1.978846E-03 -3.992085E-04 -7.474316E-04 -1.601064E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.406481E+03 4.452077E-02 -2.579378E-02 5.798049E-03 -1.171900E-03 -2.049271E-03 -4.330942E-03 0.000000E+00 0.000000E+00 0.000000E+00
9.972584E+02 1.103111E-01 -6.623861E-02 1.534158E-02 -3.096141E-03 -5.885203E-03 -1.265434E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.339289E+02 2.220342E-01 -1.445927E-01 3.540484E-02 -7.171993E-03 -1.226885E-02 -2.586864E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.962869E+02 3.133739E-01 -2.440110E-01 6.702098E-02 -1.356621E-02 -2.683147E-02 -5.835428E-02 0.000000E+00 0.000000E+00 0.000000E+00
9.104280E+01 2.315121E-01 -2.504837E-01 8.026945E-02 -1.643989E-02 -2.479261E-02 -5.132322E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.138425E+01 7.640920E-02 2.852577E-02 -1.927231E-02 4.107628E-03 -5.984746E-03 -1.908953E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.993278E+01 1.103818E-01 5.115874E-01 -3.160129E-01 6.693964E-02 1.557124E-01 3.586116E-01 0.000000E+00 0.000000E+00 0.000000E+00
9.581891E+00 1.094372E-01 4.928061E-01 -4.573162E-01 1.028221E-01 1.436683E-01 3.885818E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.234516E+00 1.836311E-02 8.788437E-02 1.550841E-01 -4.422945E-02 8.374103E-03 -3.057106E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.985814E+00 -6.043084E-04 -5.820281E-03 7.202872E-01 -2.031191E-01 -7.460711E-01 -2.069896E+00 0.000000E+00 0.000000E+00 0.000000E+00
8.670830E-01 5.092245E-05 2.013508E-04 3.885122E-01 -2.230022E-01 1.244367E-01 2.431774E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.813390E-01 -5.540730E-05 -5.182553E-04 1.924326E-02 2.517975E-01 1.510110E+00 -2.121974E-02 0.000000E+00 0.000000E+00 0.000000E+00
8.365700E-02 3.969482E-05 3.731503E-04 -7.103807E-03 5.650091E-01 -3.477122E-01 -1.820251E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.626700E-02 -1.269538E-05 -1.193171E-04 3.272906E-03 3.247243E-01 -9.774169E-01 1.434585E+00 1.000000E+00 0.000000E+00 0.000000E+00
6.323300E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.645900E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7} = {
2.276057E+04 4.000000E-05 -1.500000E-05 3.000000E-06 5.000000E-06 1.100000E-05 0.000000E+00 0.000000E+00 0.000000E+00
5.387679E+03 3.610000E-04 -1.310000E-04 2.500000E-05 4.900000E-05 9.600000E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.749945E+03 2.083000E-03 -7.550000E-04 1.470000E-04 2.780000E-04 5.900000E-04 0.000000E+00 0.000000E+00 0.000000E+00
6.696653E+02 9.197000E-03 -3.359000E-03 6.560000E-04 1.253000E-03 2.484000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.841948E+02 3.266000E-02 -1.208100E-02 2.351000E-03 4.447000E-03 9.463000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.296077E+02 9.379500E-02 -3.570300E-02 7.004000E-03 1.337000E-02 2.645300E-02 0.000000E+00 0.000000E+00 0.000000E+00
6.225415E+01 2.082740E-01 -8.250200E-02 1.613100E-02 3.046900E-02 6.568900E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.092964E+01 3.339930E-01 -1.398900E-01 2.777000E-02 5.344700E-02 1.027320E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.575827E+01 3.324930E-01 -1.407290E-01 2.756700E-02 5.263900E-02 1.370410E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.094211E+00 1.547280E-01 3.876600E-02 -1.011500E-02 -1.688100E-02 -7.096100E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.046921E+00 2.127100E-02 3.426950E-01 -8.100900E-02 -1.794480E-01 -5.047080E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.967869E+00 -1.690000E-03 4.523100E-01 -1.104090E-01 -2.095880E-01 -4.780560E-01 0.000000E+00 0.000000E+00 0.000000E+00
9.252950E-01 -1.516000E-03 2.770540E-01 -7.173200E-02 -3.963300E-02 9.428920E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.529920E-01 -2.420000E-04 4.388500E-02 1.879300E-01 5.021300E-01 5.446990E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.273070E-01 2.300000E-05 -2.802000E-03 5.646290E-01 5.811110E-01 -8.327660E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.435600E-02 -9.000000E-06 1.152000E-03 4.070000E-01 4.566600E-02 -1.084160E-01 1.000000E+00 0.000000E+00 0.000000E+00
9.684500E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.206500E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5} = {
1.738970E+02 2.700000E-03 -3.363000E-03 4.133000E-03 0.000000E+00 0.000000E+00 0.000000E+00
5.188690E+01 2.090900E-02 -2.607900E-02 3.308500E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.934190E+01 8.440800E-02 -1.082310E-01 1.383360E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.975720E+00 2.139990E-01 -2.822170E-01 3.901660E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.398230E+00 3.359800E-01 -3.471900E-01 1.698420E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.409320E+00 3.573010E-01 2.671100E-02 -6.830180E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.488580E-01 2.645780E-01 4.920470E-01 -2.657970E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.901990E-01 1.039720E-01 4.384220E-01 8.380630E-01 1.000000E+00 0.000000E+00 0.000000E+00
6.924200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.341000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2} = {
9.221500E+00 1.000000E+00 0.000000E+00 0.000000E+00
3.546800E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.279700E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1} = {
8.312700E+00 1.000000E+00 0.000000E+00
3.483500E+00 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Zn
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Nonrelativistic correlation consistent polarized weighted Core Valence Triple-zeta Basis Set for Zn
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
zinc: "cc-pwCVTZ-NR": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8} = {
5.820021E+06 8.549241E-06 -2.640069E-06 9.967103E-07 1.995818E-07 -5.435910E-07 8.040791E-07 0.000000E+00 0.000000E+00 0.000000E+00
8.715234E+05 6.647410E-05 -2.052720E-05 7.754163E-06 1.552973E-06 -4.336894E-06 6.282936E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.983350E+05 3.494962E-04 -1.079859E-04 4.076019E-05 8.161259E-06 -2.197572E-05 3.281868E-05 0.000000E+00 0.000000E+00 0.000000E+00
5.617631E+04 1.473832E-03 -4.558577E-04 1.722811E-04 3.450747E-05 -9.747392E-05 1.398858E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.832582E+04 5.338330E-03 -1.657758E-03 6.259370E-04 1.253275E-04 -3.331615E-04 5.029836E-04 0.000000E+00 0.000000E+00 0.000000E+00
6.614955E+03 1.712708E-02 -5.368492E-03 2.032855E-03 4.072990E-04 -1.166192E-03 1.655419E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.579199E+03 4.894085E-02 -1.571249E-02 5.954646E-03 1.192734E-03 -3.119308E-03 4.778677E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.068849E+03 1.217934E-01 -4.122558E-02 1.576640E-02 3.163140E-03 -9.239504E-03 1.292479E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.651045E+02 2.476589E-01 -9.406459E-02 3.637638E-02 7.303942E-03 -1.855471E-02 2.925831E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.104130E+02 3.582431E-01 -1.719954E-01 6.892343E-02 1.391279E-02 -4.281189E-02 5.791816E-02 0.000000E+00 0.000000E+00 0.000000E+00
9.761629E+01 2.798174E-01 -1.958523E-01 8.238093E-02 1.670620E-02 -3.571095E-02 6.640681E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.438020E+01 6.857491E-02 4.532907E-02 -2.011360E-02 -4.035586E-03 -1.638350E-02 -7.388966E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.142308E+01 -1.311092E-03 5.244442E-01 -3.252526E-01 -6.968861E-02 2.644664E-01 -3.329989E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.030891E+01 1.914001E-03 5.006142E-01 -4.602899E-01 -1.030105E-01 2.086588E-01 -5.917865E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.553645E+00 -8.759220E-04 8.945527E-02 1.635546E-01 4.471442E-02 -1.774382E-02 9.011406E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.132821E+00 3.740096E-04 -2.146262E-03 7.297118E-01 2.150027E-01 -1.353873E+00 1.585951E+00 0.000000E+00 0.000000E+00 0.000000E+00
9.296970E-01 -1.401399E-04 2.112113E-03 3.769751E-01 2.220163E-01 8.182926E-01 -2.788008E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.921470E-01 4.757132E-05 -4.133980E-04 1.433224E-02 -3.114776E-01 1.695036E+00 2.071884E+00 0.000000E+00 0.000000E+00 0.000000E+00
8.759500E-02 -3.642711E-05 3.209752E-04 -6.671210E-03 -5.693429E-01 -1.388656E+00 -6.012025E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.770200E-02 1.153248E-05 -1.016140E-04 1.766214E-03 -2.678440E-01 -2.188900E-01 -5.937184E-01 1.000000E+00 0.000000E+00 0.000000E+00
7.038100E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.809900E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7} = {
2.441198E+04 4.100000E-05 -1.500000E-05 3.000000E-06 5.000000E-06 1.200000E-05 0.000000E+00 0.000000E+00 0.000000E+00
5.778518E+03 3.610000E-04 -1.350000E-04 2.500000E-05 4.200000E-05 9.600000E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.876862E+03 2.088000E-03 -7.820000E-04 1.440000E-04 2.380000E-04 5.940000E-04 0.000000E+00 0.000000E+00 0.000000E+00
7.182361E+02 9.221000E-03 -3.478000E-03 6.450000E-04 1.088000E-03 2.484000E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.048327E+02 3.277300E-02 -1.252000E-02 2.311000E-03 3.821000E-03 9.537000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.390453E+02 9.417900E-02 -3.701600E-02 6.898000E-03 1.164400E-02 2.647900E-02 0.000000E+00 0.000000E+00 0.000000E+00
6.680417E+01 2.091320E-01 -8.555900E-02 1.588200E-02 2.616700E-02 6.636600E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.320699E+01 3.345690E-01 -1.447180E-01 2.735000E-02 4.675000E-02 1.024580E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.692816E+01 3.303590E-01 -1.434420E-01 2.662100E-02 4.330900E-02 1.386830E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.696229E+00 1.523470E-01 4.359500E-02 -1.085800E-02 -1.342900E-02 -8.014000E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.350510E+00 2.298400E-02 3.488880E-01 -7.985300E-02 -1.538970E-01 -4.960690E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.116523E+00 1.607000E-03 4.538650E-01 -1.061270E-01 -1.674130E-01 -4.635100E-01 0.000000E+00 0.000000E+00 0.000000E+00
9.953870E-01 4.680000E-04 2.685940E-01 -6.888300E-02 -8.499500E-02 8.745310E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.781120E-01 6.600000E-05 3.886800E-02 1.843850E-01 4.508130E-01 6.297900E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.345790E-01 -2.000000E-06 -2.492000E-03 5.617880E-01 6.408690E-01 -8.116860E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.628200E-02 0.000000E+00 1.014000E-03 4.144160E-01 5.417200E-02 -1.089480E-01 1.000000E+00 0.000000E+00 0.000000E+00
1.015010E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.345100E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5} = {
2.056177E+02 2.342000E-03 3.279000E-03 3.740000E-03 0.000000E+00 0.000000E+00 0.000000E+00
6.144981E+01 1.860600E-02 2.617600E-02 3.182500E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.305689E+01 7.710200E-02 1.113670E-01 1.322290E-01 0.000000E+00 0.000000E+00 0.000000E+00
9.577739E+00 2.020260E-01 3.045810E-01 4.245500E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.133734E+00 3.294540E-01 3.862990E-01 1.203700E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.747518E+00 3.609760E-01 -5.837500E-02 -7.626610E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.995600E-01 2.716570E-01 -5.388760E-01 -1.128230E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.516080E-01 1.049810E-01 -3.454730E-01 8.096230E-01 1.000000E+00 0.000000E+00 0.000000E+00
7.744000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.966300E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2} = {
1.032700E+01 1.000000E+00 0.000000E+00 0.000000E+00
4.020200E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.485100E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1} = {
9.253800E+00 1.000000E+00 0.000000E+00
4.114400E+00 0.000000E+00 1.000000E+00
})
]
)
|