ZIRCONIUM
The following basis sets and potentials were taken from:
L.A. LaJohn, P.A. Christiansen, R.B. Ross, T. Atashroo,
and W.C. Ermler, J. Chem. Phys., 87, 2812 (1987).
Zirconium Relativistic Effective Potential and Basis set including
only the 5s and 4d subshells in the valence space. Note, the larger
valence space potential will give more accurate results.
Basis Set
Expn. C
(-0.2137)
s 0.2561 -0.530081
0.1124 0.692920
0.03449 0.713821
(-0.1676)
p 0.2972 -0.096318
0.07240 0.754704
0.02430 0.363648
(-0.3140)
d 1.600 0.099925
0.7756 0.353666
0.2949 0.509920
0.09599 0.266583
Potential
n Expn. C (AREP) C (SO)
2 0.677900 -60.998077
2 0.792300 189.740233
2 1.040600 -245.028447
s-f 2 1.446300 219.893110
2 1.962000 -110.716156
1 2.626600 24.828603
0 10.835600 3.390291
2 0.785600 139.578337 4.858703
2 0.934000 -287.816413 -10.980110
2 1.249400 279.625578 9.792876
p-f 2 1.772100 -194.228549 -5.769316
2 2.471300 104.419594 1.746360
1 7.062800 16.832501 -0.161376
0 8.154900 5.690843 0.004182
2 0.096700 0.000482 -0.000519
2 0.241500 -0.176140 -0.001139
2 2.063500 -43.042250 -0.433539
d-f 2 2.502600 130.940322 1.470026
2 3.203600 -109.386761 -1.215887
1 5.271200 13.357795 0.045891
0 3.538100 6.978296 -0.004074
2 0.508500 -0.653339 -0.006025
2 1.259900 -5.426954 0.000160
f 2 3.859300 -15.365554 -0.081667
2 12.275500 -64.252109 -0.105801
1 38.517600 -23.127315 0.192044
Zirconium Relativistic Effective Potential and Basis set including
the 4s and 4p subshells (as well as the 5s and 4d subshells)
in the valence space.
Basis Set
Expn. C(n=4) C(n=5)
(-2.505) (-0.2137)
s 1.854 -1.168530 0.428804
1.164 1.391730 -0.562353
0.3878 0.616047 -0.394842
0.08328 0.006498 0.573362
0.03336 0.000066 0.619956
(-1.494)
p 3.506 -0.109515
0.9009 0.693275
0.3346 0.417792
0.07240 0.017688
0.02430 -0.002337
(-0.3152)
d 1.590 0.100175
0.7796 0.352643
0.2955 0.512250
0.09587 0.264769
Potential
n Expn. C (AREP) C (SO)
2 2.708600 51.153516
2 3.236400 -166.172203
2 4.534200 354.621204
s-f 2 6.973100 -347.428843
2 10.917600 262.911128
1 42.708700 44.855943
0 158.059200 2.815951
2 2.574000 53.143217 1.510335
2 3.037500 -172.259283 -5.588297
2 4.150300 357.748441 14.416253
p-f 2 6.214700 -387.610016 -20.150297
2 9.403700 275.607935 8.878276
1 29.282400 12.654269 -0.707308
0 25.482100 5.289265 0.024302
2 1.784100 35.592095 0.526537
2 2.089700 -115.194685 -1.746915
2 2.793300 225.525061 3.503645
d-f 2 4.069300 -291.767161 -4.367845
2 5.940600 232.368449 2.224672
1 18.744400 11.239657 -0.144484
0 16.136800 7.275838 0.008786
2 1.965600 -0.277783 -0.007964
2 4.826400 -6.661807 -0.110436
f 2 12.264600 -38.946832 0.162512
2 38.000300 -86.413576 -0.116629
1 114.343600 -20.213284 0.600378