LANTHANUM


Download for use in GAUSSIAN and COLUMBUS packages.

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