$*********************************************************************
$                                                                    *
$             Relativistic Effective Core Potentials                 *
$                                                                    *
$*********************************************************************
$ Ytterbium atom
$ Q=10., MEFIT, WB, Ref 18, Ref 11.
$ [11] M. Dolg, H. Stoll, A. Savin, H. Preuss, Theor. Chim. Acta 75, 173 (1989).
$ [18] M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 85, 441 (1993).
$*********************************************************************
A 70
ECP 60 5 0
$G-Komponente
1
2 1.000000 0.000000
$S-G
2
2 9.022400 592.068534
2 4.511200 -37.940480
$P-G
2
2 7.572400 334.845493
2 3.786200 -13.865410
$D-G
2
2 4.750300 90.539904
2 2.375200 -6.634958
$F-G
1
2 1.386400 7.016510
$*********************************************************************
$ Lutetium atom
$ Q=11., MEFIT, WB, Ref 11.
$ [11] M. Dolg, H. Stoll, A. Savin, H. Preuss, Theor. Chim. Acta 75, 173 (1989).
$*********************************************************************
A 71
ECP 60 5 0
$G-Komponente
1
2 1.000000 0.000000
$S-G
2
2 7.631500 141.300211
2 3.815700 3.493950
$P-G
2
2 6.546300 76.059248
2 3.273100 9.440662
$D-G
2
2 4.459700 49.091473
2 2.229800 -0.846410
$F-G
1
2 1.603000 8.722955
$*********************************************************************
$ Hafnium atom
$ Q=12., MEFIT, WB, Ref 12.
$ [12] D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 77, 123 (1990).
$*********************************************************************
A 72
ECP 60 6 0
$H-Komponente
1
2 1.000000 0.000000
$S-H
2
2 14.769959 1499.284711
2 7.384979 40.282101
$P-H
2
2 9.849490 397.733005
2 4.924745 19.316406
$D-H
2
2 6.096756 101.329805
2 3.048378 5.873438
$F-H
1
2 1.785770 10.046723
$G-H
1
2 2.632400 -9.558244
$*********************************************************************
$ Tantalum atom
$ Q=13., MEFIT, WB, Ref 12.
$ [12] D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 77, 123 (1990).
$*********************************************************************
A 73
ECP 60 6 0
$H-Komponente
1
2 1.000000 0.000000
$S-H
2
2 14.546408 1345.880647
2 7.273204 36.766806
$P-H
2
2 9.935565 378.425301
2 4.967782 22.293091
$D-H
2
2 6.347377 104.883956
2 3.173688 8.755848
$F-H
1
2 2.017881 12.017961
$G-H
1
2 3.040330 -11.728933
$**************************************************************************
$ Tungsten atom
$ Q=14., MEFIT, WB, Ref 12.
$ [12] D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 77, 123 (1990).
$**************************************************************************
A 74
ECP 60 6 0
$H-Komponente
1
2 1.000000 0.000000
$S-H
2
2 14.322856 1192.395882
2 7.161428 32.522933
$P-H
2
2 10.021641 359.031967
2 5.010820 24.030380
$D-H
2
2 6.597997 108.301349
2 3.298999 10.982528
$F-H
1
2 2.258888 14.152579
$G-H
1
2 3.464110 -14.056435
$**************************************************************************
$ Rhenium atom
$ Q=15., MEFIT, WB, Ref 12.
$ [12] D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 77, 123 (1990).
$**************************************************************************
A 75
ECP 60 6 0
$H-Komponente
1
2 1.000000 0.000000
$S-H
2
2 14.099305 1038.951572
2 7.049653 29.561738
$P-H
2
2 10.107717 339.543510
2 5.053858 24.913696
$D-H
2
2 6.848618 111.699653
2 3.424309 12.624329
$F-H
1
2 2.508651 16.449852
$G-H
1
2 3.901245 -16.501120
$**************************************************************************
$ Osmium atom
$ Q=16., MEFIT, WB, Ref 12.
$ [12] D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 77, 123 (1990).
$**************************************************************************
A 76
ECP 60 6 0
$H-Komponente
1
2 1.000000 0.000000
$S-H
2
2 13.875754 885.405719
2 6.937877 25.967040
$P-H
2
2 10.193793 320.083902
2 5.096896 26.148765
$D-H
2
2 7.099238 115.044843
2 3.549619 13.622575
$F-H
1
2 2.767075 18.909457
$G-H
1
2 4.349905 -19.027595
$**************************************************************************
$ Iridium atom
$ Q=17., MEFIT, WB, Ref 12.
$ [12] D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 77, 123 (1990).
$**************************************************************************
A 77
ECP 60 6 0
$H-Komponente
1
2 1.000000 0.000000
$S-H
2
2 13.652203 732.269200
2 6.826101 26.484721
$P-H
2
2 10.279868 299.489474
2 5.139934 26.466234
$D-H
2
2 7.349859 124.457595
2 3.674929 14.035995
$F-H
1
2 3.034072 21.531031
$G-H
1
2 4.808857 -21.607597
$**************************************************************************
$ Platinum atom
$ Q=18., MEFIT, WB, Ref 12.
$ [12] D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 77, 123 (1990).
$**************************************************************************
A 78
ECP 60 6 0
$H-Komponente
1
2 1.000000 0.000000
$S-H
2
2 13.428651 579.223861
2 6.714326 29.669491
$P-H
2
2 10.365944 280.860774
2 5.182972 26.745382
$D-H
2
2 7.600479 120.396444
2 3.800240 15.810921
$F-H
1
2 3.309569 24.314376
$G-H
1
2 5.277289 -24.218675
$**************************************************************************
$ Gold atom
$ Q=19., MEFIT, WB, Ref 12.
$ [12] D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 77, 123 (1990).
$**************************************************************************
A 79
ECP 60 5 0
$G-Komponente
1
2 1.000000 0.000000
$S-G
2
2 13.205100 426.846679
2 6.602550 37.007083
$P-G
2
2 10.452020 261.199580
2 5.226010 26.962496
$D-G
2
2 7.851100 124.790666
2 3.925550 16.300726
$F-G
2
2 4.789820 30.490089
2 2.394910 5.171074
$**************************************************************************
$ Mercury atom
$ Q=20., MEFIT, WB, Ref 12.
$ [12] D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 77, 123 (1990).
$**************************************************************************
A 80
ECP 60 6 0
$H-Komponente
1
2 1.000000 0.000000
$S-H
2
2 12.981549 275.737212
2 6.490774 49.089212
$P-H
2
2 10.538096 241.540074
2 5.269048 27.396591
$D-H
2
2 8.101721 127.867008
2 4.050860 16.608312
$F-H
1
2 3.885791 30.364996
$G-H
1
2 6.240955 -29.473118
$**************************************************************************
$ Thallium atom
$ Q=21., MEFIT, WB, Ref 25.
$ [25] T. Leininger, A. Berning, A. Nicklass, H. Stoll, H.-J. Werner, H.-J. Flad, Chem. Phys. 217, 19 (1997).
$**************************************************************************
A 81
ECP 60 6 0
$H-Komponente
1
2 1.000000 0.000000
$S-H
2
2 12.204159 281.284979
2 8.316912 62.433015
$P-H
2
2 9.285243 216.838152
2 5.484887 13.985499
$D-H
2
2 7.976066 89.777359
2 4.483813 25.895445
$F-H
2
2 5.596261 36.927827
2 2.837663 6.810050
$G-H
1
2 2.562307 -3.902810
$**************************************************************************
$ Actinium atom
$ Q=29., MEFIT, WB, SO potential for [Rn] core, Ref 21, Ref 33.
$ [21] W. Kuechle, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 100, 7535 (1994).
$ [33] X. Cao, M. Dolg, H. Stoll, J. Chem. Phys. 118, 487 (2003) cf. also X. Cao, M. Dolg, J. Molec. Struct. (Theochem) 673, 203 (2004).
$*********************************************************************
A 89
ECP 60 6 0
$H-Komponente
1
2 1.00000000 0.00000000
$S-H
1
2 14.65187951 476.14692192
$P-H
1
2 9.18034600 185.89552068
$D-H
1
2 9.52316367 204.17603473
$F-H
1
2 7.59420962 100.81825474
$G-H
1
2 11.02773233 -51.61524181
$*********************************************************************
$ Thorium atom
$ Q=30., MEFIT, WB, SO potential for [Rn] core, Ref 21, Ref 33.
$ [21] W. Kuechle, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 100, 7535 (1994).
$ [33] X. Cao, M. Dolg, H. Stoll, J. Chem. Phys. 118, 487 (2003) cf. also X. Cao, M. Dolg, J. Molec. Struct. (Theochem) 673, 203 (2004).
$*********************************************************************
A 90
ECP 60 6 0
$H-Komponente
1
2 1.00000000 0.00000000
$S-H
1
2 14.77642413 455.05596763
$P-H
1
2 9.08318434 177.69179070
$D-H
1
2 9.65385771 197.23270511
$F-H
1
2 7.38076589 82.90872723
$G-H
1
2 11.60902462 -55.12641906
$*********************************************************************
$ Protactinium atom
$ Q=31., MEFIT, WB, SO potential for [Rn] core, Ref 21, Ref 33.
$ [21] W. Kuechle, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 100, 7535 (1994).
$ [33] X. Cao, M. Dolg, H. Stoll, J. Chem. Phys. 118, 487 (2003) cf. also X. Cao, M. Dolg, J. Molec. Struct. (Theochem) 673, 203 (2004).
$*********************************************************************
A 91
ECP 60 6 0
$H-Komponente
1
2 1.00000000 0.00000000
$S-H
1
2 15.26917367 475.47573283
$P-H
1
2 9.95773699 207.66485962
$D-H
1
2 8.94314126 156.67411988
$F-H
1
2 7.01046662 67.98223685
$G-H
1
2 12.20105601 -57.63059989
$*********************************************************************
$ Uranium atom
$ Q=32., MEFIT, WB, SO potential for [Rn] core, Ref 21, Ref 33.
$ [21] W. Kuechle, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 100, 7535 (1994).
$ [33] X. Cao, M. Dolg, H. Stoll, J. Chem. Phys. 118, 487 (2003) cf. also X. Cao, M. Dolg, J. Molec. Struct. (Theochem) 673, 203 (2004).
$*********************************************************************
A 92
ECP 60 6 0
$H-Komponente
1
2 1.00000000 0.00000000
$S-H
1
2 16.41403869 536.51662778
$P-H
1
2 9.06055606 169.54492465
$D-H
1
2 8.83183198 142.61559837
$F-H
1
2 7.01851629 60.39307602
$G-H
1
2 12.80408844 -60.12998958
$*********************************************************************
$ Neptunium atom
$ Q=33., MEFIT, WB, SO potential for [Rn] core, Ref 21, Ref 33.
$ [21] W. Kuechle, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 100, 7535 (1994).
$ [33] X. Cao, M. Dolg, H. Stoll, J. Chem. Phys. 118, 487 (2003) cf. also X. Cao, M. Dolg, J. Molec. Struct. (Theochem) 673, 203 (2004).
$*********************************************************************
A 93
ECP 60 6 0
$H-Komponente
1
2 1.00000000 0.00000000
$S-H
1
2 16.77194770 541.53853851
$P-H
1
2 9.78355277 191.08457137
$D-H
1
2 9.03422660 146.40258923
$F-H
1
2 7.12184827 60.39433314
$G-H
1
2 13.41832253 -62.62618508
$*********************************************************************
$ Plutonium atom
$ Q=34., MEFIT, WB, SO potential for [Rn] core, Ref 21, Ref 33.
$ [21] W. Kuechle, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 100, 7535 (1994).
$ [33] X. Cao, M. Dolg, H. Stoll, J. Chem. Phys. 118, 487 (2003) cf. also X. Cao, M. Dolg, J. Molec. Struct. (Theochem) 673, 203 (2004).
$*********************************************************************
A 94
ECP 60 6 0
$H-Komponente
1
2 1.00000000 0.00000000
$S-H
1
2 18.55968916 662.75624198
$P-H
1
2 9.47351697 179.41528979
$D-H
1
2 9.03069065 139.70591217
$F-H
1
2 7.13879779 56.04590914
$G-H
1
2 14.04399655 -65.12121611
$*********************************************************************
$ Americium atom
$ Q=35., MEFIT, WB, SO potential for [Rn] core, Ref 21, Ref 33.
$ [21] W. Kuechle, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 100, 7535 (1994).
$ [33] X. Cao, M. Dolg, H. Stoll, J. Chem. Phys. 118, 487 (2003) cf. also X. Cao, M. Dolg, J. Molec. Struct. (Theochem) 673, 203 (2004).
$*********************************************************************
A 95
ECP 60 6 0
$H-Komponente
1
2 1.00000000 0.00000000
$S-H
1
2 19.13009648 672.42690848
$P-H
1
2 9.55914207 180.98363004
$D-H
1
2 9.16126617 139.03756389
$F-H
1
2 7.03575463 51.27355314
$G-H
1
2 14.68133289 -67.61694208
$*********************************************************************
$ Curium atom
$ Q=36., MEFIT, WB, SO potential for [Rn] core, Ref 21, Ref 33.
$ [21] W. Kuechle, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 100, 7535 (1994).
$ [33] X. Cao, M. Dolg, H. Stoll, J. Chem. Phys. 118, 487 (2003) cf. also X. Cao, M. Dolg, J. Molec. Struct. (Theochem) 673, 203 (2004).
$*********************************************************************
A 96
ECP 60 6 0
$H-Komponente
1
2 1.00000000 0.00000000
$S-H
1
2 19.25034634 648.91058192
$P-H
1
2 9.74566041 185.64663794
$D-H
1
2 9.26702314 137.84026176
$F-H
1
2 7.06371412 48.18099636
$G-H
1
2 15.33052565 -70.11497550
$*********************************************************************
$ Berkelium atom
$ Q=37., MEFIT, WB, SO potential for [Rn] core, Ref 21, Ref 33.
$ [21] W. Kuechle, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 100, 7535 (1994).
$ [33] X. Cao, M. Dolg, H. Stoll, J. Chem. Phys. 118, 487 (2003) cf. also X. Cao, M. Dolg, J. Molec. Struct. (Theochem) 673, 203 (2004).
$*********************************************************************
A 97
ECP 60 6 0
$H-Komponente
1
2 1.00000000 0.00000000
$S-H
1
2 20.28537610 696.47512220
$P-H
1
2 9.86839647 188.76026572
$D-H
1
2 8.91655740 124.93583585
$F-H
1
2 7.02500314 45.21650778
$G-H
1
2 15.99180528 -72.61718880
$*********************************************************************
$ Californium atom
$ Q=38., MEFIT, WB, SO potential for [Rn] core, Ref 21, Ref 33.
$ [21] W. Kuechle, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 100, 7535 (1994).
$ [33] X. Cao, M. Dolg, H. Stoll, J. Chem. Phys. 118, 487 (2003) cf. also X. Cao, M. Dolg, J. Molec. Struct. (Theochem) 673, 203 (2004).
$*********************************************************************
A 98
ECP 60 6 0
$H-Komponente
1
2 1.00000000 0.00000000
$S-H
1
2 22.27163201 823.74657643
$P-H
1
2 8.80079915 173.07043952
$D-H
1
2 9.31115746 125.56875116
$F-H
1
2 6.62957784 34.95259623
$G-H
1
2 16.66536973 -75.12525493
$*********************************************************************
$ Einsteinium atom
$ Q=39., MEFIT, WB, SO potential for [Rn] core, Ref 21, Ref 33.
$ [21] W. Kuechle, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 100, 7535 (1994).
$ [33] X. Cao, M. Dolg, H. Stoll, J. Chem. Phys. 118, 487 (2003) cf. also X. Cao, M. Dolg, J. Molec. Struct. (Theochem) 673, 203 (2004).
$*********************************************************************
A 99
ECP 60 6 0
$H-Komponente
1
2 1.00000000 0.00000000
$S-H
1
2 25.23943442 1109.05253371
$P-H
1
2 8.57450440 175.31877724
$D-H
1
2 9.45460730 124.58681414
$F-H
1
2 6.27339051 29.55192708
$G-H
1
2 17.35145618 -77.64107478
$*********************************************************************
$ Fermium atom
$ Q=40., MEFIT, WB, SO potential for [Rn] core, Ref 21, Ref 33.
$ [21] W. Kuechle, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 100, 7535 (1994).
$ [33] X. Cao, M. Dolg, H. Stoll, J. Chem. Phys. 118, 487 (2003) cf. also X. Cao, M. Dolg, J. Molec. Struct. (Theochem) 673, 203 (2004).
$*********************************************************************
A100
ECP 60 6 0
$H-Komponente
1
2 1.00000000 0.00000000
$S-H
1
2 26.49971356 1201.22279983
$P-H
1
2 8.45509135 179.58021904
$D-H
1
2 9.52611052 122.51530386
$F-H
1
2 6.48364925 29.49963960
$G-H
1
2 18.05016051 -80.16520155
$*********************************************************************
$ Mendelevium atom
$ Q=41., MEFIT, WB, SO potential for [Rn] core, Ref 21, Ref 33.
$ [21] W. Kuechle, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 100, 7535 (1994).
$ [33] X. Cao, M. Dolg, H. Stoll, J. Chem. Phys. 118, 487 (2003) cf. also X. Cao, M. Dolg, J. Molec. Struct. (Theochem) 673, 203 (2004).
$*********************************************************************
A101
ECP 60 6 0
$H-Komponente
1
2 1.00000000 0.00000000
$S-H
1
2 26.25702941 1099.41031834
$P-H
1
2 9.14467744 192.25142777
$D-H
1
2 9.76984978 129.19158391
$F-H
1
2 6.96753140 34.32932133
$G-H
1
2 18.76179172 -82.70015285
$*********************************************************************
$ Nobelium atom
$ Q=42., MEFIT, WB, SO potential for [Rn] core, Ref 21, Ref 33.
$ [21] W. Kuechle, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 100, 7535 (1994).
$ [33] X. Cao, M. Dolg, H. Stoll, J. Chem. Phys. 118, 487 (2003) cf. also X. Cao, M. Dolg, J. Molec. Struct. (Theochem) 673, 203 (2004).
$*********************************************************************
A102
ECP 60 6 0
$H-Komponente
1
2 1.00000000 0.00000000
$S-H
1
2 26.78877434 1099.41255114
$P-H
1
2 9.67194189 203.31904971
$D-H
1
2 9.65954537 127.62744557
$F-H
1
2 6.60473647 31.66186279
$G-H
1
2 19.48652544 -85.24736741
$*********************************************************************
$ Lawrencium atom
$ Q=43., MEFIT, WB, SO potential for [Rn] core, Ref 21, Ref 33.
$ [21] W. Kuechle, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 100, 7535 (1994).
$ [33] X. Cao, M. Dolg, H. Stoll, J. Chem. Phys. 118, 487 (2003) cf. also X. Cao, M. Dolg, J. Molec. Struct. (Theochem) 673, 203 (2004).
$*********************************************************************
A103
ECP 60 6 0
$H-Komponente
1
2 1.00000000 0.00000000
$S-H
1
2 26.29392783 1010.35204266
$P-H
1
2 11.11535047 228.20549149
$D-H
1
2 11.56320715 178.32498818
$F-H
1
2 7.92353804 48.14926090
$G-H
1
2 20.22453342 -87.80798252
$*********************************************************************
