TANTALUM
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).
Tantalum 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)
(-0.2528)
0.2672 -1.0655
s 0.1711 1.2398
0.0426 0.6983
(-0.2067)
0.4877 -0.1058
p 0.1197 0.5804
0.0433 0.5376
(-0.3168)
0.9321 0.3692
d 0.3623 0.4653
0.1467 0.2986
0.0590 0.0821
Potential
n Expn. C (AREP) C (SO)
2 0.682400 12.134854
2 0.765800 -59.389680
2 0.974000 160.961410
s-g 2 1.358000 -207.031434
2 2.002100 187.823647
2 2.900800 -85.492490
1 4.684200 45.549726
0 16.760900 6.453742
2 0.461600 38.242988 0.129736
2 0.517900 -117.849318 -3.035626
2 0.640800 203.919778 12.504496
p-g 2 0.837000 -223.777761 -17.713859
2 1.052400 121.214563 6.932323
2 4.618800 57.049973 -3.093297
1 9.978600 46.132263 -0.320725
0 28.192300 5.676953 -0.088130
2 0.219500 -0.117143 -0.012103
2 1.036100 -28.523295 1.373140
2 1.218700 74.394122 -2.896390
d-g 2 1.627700 -114.172463 1.648907
2 2.292900 155.097442 3.096472
2 3.117700 -83.561566 -4.155515
1 5.815100 47.673104 0.199694
0 23.040900 7.064989 -0.033178
2 0.479200 22.671558 -1.106620
2 0.530900 -63.553987 3.016381
2 0.633000 73.783481 -3.295298
f-g 2 0.782300 -36.864551 1.455867
2 1.465300 16.237644 -0.145913
2 4.937500 38.820685 0.231743
1 10.753100 28.878838 -0.016084
0 28.316700 1.538009 0.004880
2 0.626900 -0.712556 -0.019164
2 1.508600 -7.586467 0.021699
2 3.947300 -25.986029 -0.214397
g 2 10.695800 -91.304859 0.385289
2 35.086800 -202.253798 0.376362
1 103.438700 -48.066311 1.254601
Tantalum 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)
(-3.1920) (-0.2488)
5.2740 0.2836 0.0939
3.2025 -1.0494 -0.3858
s 1.3797 0.8218 0.3935
0.5454 0.7497 0.3784
0.06560 0.0141 -1.1209
(-1.7683)
2.6352 -0.5186
1.8751 0.6072
p 0.7722 0.5820
0.3749 0.2789
0.1585 0.0406
(-0.3135)
0.9357 0.3706
d 0.3664 0.4583
0.1505 0.2981
0.06150 0.0890
Potential
n Expn. C (AREP) C (SO)
2 2.108700 -40.600958
2 2.468200 126.837880
2 3.293100 -235.244309
s-g 2 4.879400 445.971680
2 7.620500 -389.185305
2 12.020500 355.670259
1 35.520900 28.519098
0 30.823600 6.770812
2 0.573400 -0.094732 0.007925
2 2.515500 59.863391 1.712023
2 3.036700 -192.322983 -9.970049
p-g 2 4.189400 388.455808 36.667078
2 6.306600 -359.236783 -51.920938
2 9.717000 300.741933 15.870042
1 25.634000 34.815940 -4.471707
0 34.214200 5.732178 0.046348
2 0.372100 -0.031776 -0.000113
2 1.783800 37.443730 0.776368
2 2.095500 -120.925059 -3.627962
d-g 2 2.765900 226.607158 10.102111
2 3.957500 -243.619631 -14.035587
2 5.688200 210.836556 7.307232
1 15.659600 53.847147 -0.379343
0 43.086800 6.982629 0.025018
2 0.769300 26.309278 -0.598817
2 0.853500 -63.063193 1.701956
2 1.000400 55.486754 -1.852573
f-g 2 1.133900 -12.495886 0.735280
2 3.513500 24.298857 0.017336
2 10.118500 89.157979 0.193241
1 26.514800 32.283455 -0.033297
0 58.979800 1.079112 0.003692
2 0.973800 -0.450411 -0.010557
2 2.722100 -7.638368 -0.079318
2 7.142500 -43.878555 -0.016151
g 2 18.332600 -97.775068 0.666089
2 63.046600 -287.561480 0.352424
1 201.999000 -46.500498 2.499266