$*********************************************************************
$                                                                    *
$             Relativistic Effective Core Potentials                 *
$                                                                    *
$*********************************************************************
$ Ytterbium atom
$ Q=10., MEFIT, MCDHF+Breit+QED, Ref 27; CPP: alpha=4.2745;delta=0.4589;ncut=1.
$ [27] Y. Wang, M. Dolg, Theor. Chem. Acc. 100, 124 (1998).
$*********************************************************************
A 70
ECP 60 5 0
$G-Komponente
1
2 1.000000 0.000000
$S-G
4
2 9.043609557635 592.068430942016
2 4.518599231316 -37.940692217287
2 1.499985347722 0.019534980444
2 0.494386152574 -0.023856036836
$P-G
4
2 7.564260362686 334.845501650621
2 3.811792122902 -13.863816407062
2 1.199007815899 0.066082454302
2 0.398655538787 -0.040080800770
$D-G
4
2 4.739704042603 90.540080632050
2 2.382664483552 -6.633788017944
2 1.100005407217 0.006004629698
2 0.297449858101 -0.013732008573
$F-G
1
2 0.245636876442 1.442730680438
$*********************************************************************
$ Gold atom
$ Q=19., MEFIT, MCDHF+Breit, Ref 37.
$ [37] D. Figgen, G. Rauhut, M. Dolg, H. Stoll, Chem. Phys. 311, 227 (2005).
$*********************************************************************
A 79
ECP 60 6 0
$H-Komponente
1
2 1.000000 0.000000
$S-H
2
2 13.523218 426.641867
2 6.264384 36.800668
$P-H
4
2 11.413867 87.002091
2 10.329215 174.004370
2 5.707424 8.870610
2 4.828165 17.902438
$D-H
4
2 7.430963 49.883655
2 8.321990 74.684549
2 4.609642 6.486227
2 3.511507 9.546821
$F-H
2
2 3.084639 8.791640
2 3.024743 11.658456
$G-H
2
2 3.978442 -5.234337
2 4.011491 -6.738142
$*********************************************************************
$ Mercury atom
$ Q=20., MEFIT, MCDHF+Breit, Ref 37.
$ [37] D. Figgen, G. Rauhut, M. Dolg, H. Stoll, Chem. Phys. 311, 227 (2005).
$*********************************************************************
A 80
ECP 60 6 0
$H-Komponente
1
2 1.000000 0.000000
$S-H
2
2 12.413071 275.774797
2 6.897913 49.267898
$P-H
4
2 11.310320 80.506984
2 10.210773 161.034824
2 5.939804 9.083416
2 5.019755 18.367773
$D-H
4
2 8.407895 51.137256
2 8.214086 76.707459
2 4.012612 6.561821
2 3.795398 9.818070
$F-H
2
2 3.273106 9.429001
2 3.208321 12.494856
$G-H
2
2 4.485296 -6.338414
2 4.513200 -8.099863
$*********************************************************************
$ Thallium atom
$ Q=21., MEFIT, MCDHF+Breit+QED, Ref 28.
$ [28] B. Metz, M. Schweizer, H. Stoll, M. Dolg, W. Liu, Theor. Chem. Acc. 104, 22 (2000).
$*********************************************************************
A 81
ECP 60 6 0
$H-Komponente
1
2 1.000000 0.000000
$S-H
2
2 12.167805 281.284663
2 8.294909 62.434251
$P-H
4
2 7.151492 4.633408
2 5.172865 9.341756
2 9.891072 72.299253
2 9.003391 144.558037
$D-H
4
2 7.130218 35.943039
2 6.926906 53.909593
2 5.417570 10.381939
2 5.138681 15.583822
$F-H
4
2 5.626399 15.825488
2 5.548952 21.104021
2 2.874946 2.915127
2 2.821451 3.896903
$G-H
4
2 6.679057 -7.494534
2 6.706835 -9.540575
2 7.209284 -7.797992
2 7.070964 -9.259524
$*********************************************************************
$ Lead atom
$ Q=22., MEFIT, MCDHF+Breit+QED, Ref 29.
$ [29] B. Metz, H. Stoll, M. Dolg, J. Chem. Phys. 113, 2563 (2000).
$*********************************************************************
A 82
ECP 60 6 0
$H-Komponente
1
2 1.000000 0.000000
$S-H
2
2 12.296303 281.285499
2 8.632634 62.520217
$P-H
4
2 10.241790 72.276897
2 8.924176 144.591083
2 6.581342 4.758693
2 6.255403 9.940621
$D-H
4
2 7.754336 35.848507
2 7.720281 53.724342
2 4.970264 10.115256
2 4.563789 14.833731
$F-H
2
2 3.887512 12.209892
2 3.811963 16.190291
$G-H
2
2 5.691577 -9.096665
2 5.715567 -11.531996
$*********************************************************************
$ Bismuth atom
$ Q=23., MEFIT, MCDHF+Breit+QED, Ref 29.
$ [29] B. Metz, H. Stoll, M. Dolg, J. Chem. Phys. 113, 2563 (2000).
$*********************************************************************
A 83
ECP 60 6 0
$H-Komponente
1
2 1.000000 0.000000
$S-H
2
2 13.043090 283.264227
2 8.221682 62.471959
$P-H
4
2 10.467777 72.001499
2 9.118901 144.002277
2 6.754791 5.007945
2 6.252592 9.991550
$D-H
4
2 8.081474 36.396259
2 7.890595 54.597664
2 4.955556 9.984294
2 4.704559 14.981485
$F-H
2
2 4.214546 13.713383
2 4.133400 18.194308
$G-H
2
2 6.205709 -10.247443
2 6.227782 -12.955710
$*********************************************************************
$ Polonium atom
$ Q=24., MEFIT, MCDHF+Breit, Ref 36;
$ [36] K.A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys. 119, 11113 (2003).
$*********************************************************************
A 84
ECP 60 6 0
$H-Komponente
1
2 1.000000 0.000000
$S-H
2
2 13.277227 283.244706
2 8.399518 62.396461
$P-H
4
2 10.665682 71.991716
2 9.283753 143.971871
2 6.872749 4.949615
2 6.326150 9.740499
$D-H
4
2 8.214866 36.378383
2 8.008696 54.562715
2 5.055227 9.889499
2 4.782553 14.693877
$F-H
4
2 5.013270 17.428295
2 4.984640 23.380353
2 1.326760 0.163392
2 1.528758 0.324566
$G-H
2
2 6.771526 -11.563294
2 6.777925 -14.509788
$*********************************************************************
$ Astatine atom
$ Q=25., MEFIT, MCDHF+Breit, Ref 36.
$ [36] K.A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys. 119, 11113 (2003).
$*********************************************************************
A 85
ECP 60 6 0
$H-Komponente
1
2 1.000000 0.000000
$S-H
3
2 30.200832 49.957158
2 13.612306 283.210371
2 8.529340 62.281052
$P-H
4
2 10.854065 71.982371
2 9.468229 143.903532
2 7.031114 4.871759
2 6.143858 8.983059
$D-H
4
2 8.313515 36.363237
2 7.998965 54.548970
2 5.179966 9.776285
2 4.942226 14.264755
$F-H
4
2 5.812163 19.870198
2 5.753715 26.416452
2 2.513472 0.994970
2 2.536261 1.490701
$G-H
4
2 9.895778 -22.223203
2 9.737334 -26.715476
2 3.013331 -0.373044
2 3.097763 -0.485946
$*********************************************************************
$ Radon atom
$ Q=26., MEFIT, MCDHF+Breit, Ref 36.
$ [36] K.A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys. 119, 11113 (2003).
$*********************************************************************
A 86
ECP 60 6 0
$H-Komponente
1
2 1.000000 0.000000
$S-H
3
2 30.151242 49.965551
2 14.521241 283.070000
2 8.052038 62.002870
$P-H
4
2 11.009942 71.969119
2 9.617625 143.860559
2 7.336008 4.714761
2 6.406253 9.013065
$D-H
4
2 8.369220 36.368365
2 8.116975 54.551761
2 5.353656 9.634487
2 5.097212 14.387902
$F-H
4
2 6.348571 21.797290
2 6.295949 28.946805
2 2.882118 1.447365
2 2.908048 2.177964
$G-H
4
2 11.015205 -25.228095
2 10.909853 -30.566121
2 3.482761 -0.574800
2 3.600418 -0.779538
$*********************************************************************
