LANTHANUM
The following basis sets and potentials were taken from:
R.B. Ross, J.M. Powers, T. Atashroo, W.C. Ermler, L.A. LaJohn,
and P.A. Christiansen, J. Chem. Phys., 93, 6654 (1990).
Lanthanum Relativistic Effective Potential and Basis set including
the 5d, 6s, and 6p subshells in the valence space. Note, the larger
valence space potential will give more accurate results.
Basis Set
Expn. C(n=5) C(n=6)
(-0.1790)
0.2124 -0.3963
s 0.1253 0.1775
0.0336 1.0713
(-0.1475)
0.2236 -0.1487
p 0.0627 0.6086
0.0241 0.5256
(-0.2354)
0.4464 0.3975
d 0.1770 0.4767
0.0736 0.2639
0.0316 0.0500
Potential
n Expn. C (AREP) C (SO)
2 0.492400 -57.202868
2 0.566800 190.335109
2 0.732500 -265.088962
s-f 2 1.017800 250.972803
2 1.460500 -178.219745
2 2.050000 103.273143
1 6.220800 34.957991
0 17.265700 6.509714
2 0.379900 -28.082558 -2.064781
2 0.426600 111.271403 9.701080
2 0.532800 -172.921430 -17.751848
2 0.715900 176.782367 17.430822
p-f 2 0.996000 -131.832550 -11.260075
2 1.349400 73.783043 3.149396
1 4.176300 29.544180 -0.764597
0 11.681000 6.006917 0.014087
2 0.113100 -0.032366 -0.003410
2 0.592700 -24.128754 0.481217
2 0.682300 72.466340 -1.014524
2 0.869900 -125.808129 0.405964
d-f 2 1.173100 177.715609 1.624095
2 1.517800 -112.061135 -1.863425
1 2.466500 34.286933 0.105629
0 12.289200 7.132683 -0.023423
2 0.204200 -0.222674 -0.004847
2 0.535100 -2.144054 0.015818
f 2 1.430800 -8.956302 -0.040403
2 4.211900 -31.270423 0.114916
2 13.201600 -80.725898 -0.192728
1 39.324200 -34.548192 0.303578
Lanthanum Relativistic Effective Potential and Basis set including
the 5s, 5p, 5d, and 6s subshells in the valence space.
Basis Set
Expn. C(n=5) C(n=6)
(-1.8118) (-0.1788)
0.8937 -3.3949 1.4583
0.7319 3.7261 -1.6812
s 0.2138 0.5009 -0.3892
0.0642 -0.0196 0.5256
0.0279 0.0079 0.7221
(-1.0516)
1.5660 -0.2177
0.5698 0.7159
p 0.2199 0.4679
0.0403 0.0210
0.0179 -0.0058
(-0.2345)
1.9000 -0.0124
d 0.4433 0.4271
0.1625 0.5255
0.0555 0.2398
Potential
n Expn. C (AREP) C (SO)
2 1.640000 57.452762
2 1.927400 -178.511110
2 2.601200 348.320406
s-f 2 3.806000 -348.108372
2 5.524800 238.823384
1 17.205500 21.932467
0 16.665700 6.688072
2 1.379900 48.549938 0.276043
2 1.627900 -154.247786 -3.785013
2 2.217100 313.215298 19.788130
p-f 2 3.299200 -352.776018 -43.841999
2 4.932400 255.421976 38.447776
1 16.823500 20.536879 -0.736270
0 14.970500 8.266575 1.343438
2 0.944400 37.324848 0.372351
2 1.088800 -117.136452 -1.679819
2 1.409400 216.445229 4.692462
d-f 2 1.949600 -252.230693 -6.800401
2 2.635800 168.617194 3.473371
1 9.006700 41.216112 -0.218914
0 25.810900 6.936477 0.019532
2 1.308500 -1.782712 -0.053469
2 3.594500 -15.015649 0.202171
f 2 9.542900 -42.605802 -0.289962
2 32.376500 -141.346113 0.724276
1 100.621800 -32.099976 0.641453