TUNGSTEN
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).
Tungsten 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)
(-0.2642)
0.2847 -1.1881
s 0.1889 1.3559
0.0458 0.6992
(-0.2164)
0.5579 -0.1048
p 0.1268 0.6111
0.0441 0.5089
(-0.3702)
1.0081 0.3921
d 0.3977 0.4681
0.1626 0.2756
0.0663 0.06756
Potential
n Expn. C (AREP) C (SO)
2 0.109200 -0.005597
2 0.872100 -57.148006
2 1.016700 168.477322
s-g 2 1.352600 -202.826114
2 1.818500 127.622498
2 2.722300 -116.136657
1 1.868900 68.527226
0 19.640100 4.927664
2 0.497100 38.402692 -3.001810
2 0.554100 -116.084894 5.152431
2 0.680300 199.117145 2.490436
p-g 2 0.879000 -217.430788 -9.546175
2 1.095700 119.613460 4.002540
2 4.521000 54.779850 -3.486049
1 9.709900 47.164291 -0.721420
0 27.315400 5.729159 -0.099186
2 0.814100 -10.730679 0.738110
2 0.222200 -0.095880 -0.014301
2 0.884800 13.171008 -0.859943
d-g 2 2.142900 -74.291132 -2.074782
2 2.701500 194.932841 9.680891
2 3.511300 -128.381914 -9.610282
1 5.694700 22.449178 0.642316
0 4.355000 8.121222 -0.069750
2 0.449500 42.526158 -0.581365
2 0.506500 -130.231175 1.658921
2 0.625800 176.635130 -2.028835
f-g 2 0.856000 -173.755314 1.701161
2 1.068100 103.756181 -0.855953
2 4.848700 59.370614 0.064020
1 11.446800 47.211561 -0.000457
0 37.238800 4.744698 0.001238
2 0.683700 -0.750380 -0.021833
2 1.652800 -8.056513 0.032295
g 2 4.380200 -27.777786 -0.143688
2 11.738200 -96.638144 0.385995
2 39.069000 -219.250213 0.143535
1 115.773700 -48.639836 1.431896
Tungsten 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)
(-3.4114) (-0.2608)
2.8533 -0.5674 0.2173
0.9067 1.2124 -0.6293
s 0.2815 0.2029 0.1660
0.1102 -0.0277 0.7187
0.03969 0.0061 0.5276
(-1.9436)
3.0085 -0.3515
1.7265 0.5060
p 0.7364 0.6151
0.3189 0.2065
0.09046 0.0090
(-0.3729)
1.0170 0.3903
d 0.4026 0.4690
0.1632 0.2788
0.06538 0.0651
Potential
n Expn. C (AREP) C (SO)
2 2.270200 -39.296403
2 2.636000 124.155211
2 3.460900 -228.805808
s-g 2 5.088900 432.316547
2 7.923600 -361.889292
2 12.650600 357.387043
1 35.138700 30.991530
0 32.791600 6.803532
2 1.828900 -31.355139 0.757227
2 2.164100 103.971120 -0.693560
2 2.872500 -200.159125 -5.567648
p-g 2 4.199900 372.584694 30.493860
2 6.404700 -344.031755 -45.586964
2 9.775100 300.360080 13.782467
1 25.061000 36.691950 -4.911026
0 34.814000 5.788349 0.004293
2 1.331700 -24.229986 -0.276437
2 1.551100 75.064426 1.318383
2 2.060500 -149.580296 -4.568964
d-g 2 2.919300 267.754260 12.468556
2 4.375900 -291.289206 -18.131550
2 6.549700 253.979572 9.981495
1 16.100800 26.815595 -0.716999
0 20.450800 7.900789 0.041741
2 0.878500 37.999538 0.241820
2 0.959700 -73.818925 -0.381691
2 1.227500 102.533403 1.030104
f-g 2 1.335100 -60.673985 -0.950538
2 3.732000 25.935413 0.067319
2 10.769500 93.244569 0.062418
1 28.344400 33.224733 -0.019748
0 66.987500 1.052532 0.001707
2 1.160700 -0.547091 -0.008547
2 3.197300 -9.247404 -0.019971
g 2 8.386400 -52.480213 0.125351
2 22.003900 -106.440535 0.476853
2 73.784100 -320.769269 0.973450
1 241.438500 -47.993453 2.968651