STRONTIUM
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).
Strontium 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)
(-1.947) (-0.1801)
s 1.553 -1.309874 0.442039
1.071 1.412075 -0.501084
0.3344 0.730352 -0.435879
0.05818 0.019417 0.585721
0.02567 -0.005776 0.583734
(-1.094)
p 3.004 -0.100420
0.7418 -0.617958
0.2801 0.481302
0.05700 0.033962
0.02220 -0.008407
Potential
n Expn. C (AREP) C (SO)
2 2.446700 53.589866
2 2.867800 -172.082179
2 3.866100 345.585923
s-f 2 5.660700 -351.221705
2 8.307900 257.342853
1 23.495200 12.917092
0 21.033800 6.334494
2 2.209500 49.151226 1.236223
2 2.584400 -158.825817 -4.559908
2 3.468400 320.084636 11.510359
p-f 2 5.064300 -349.107690 -15.687347
2 7.379600 239.329916 6.815280
1 22.227100 11.864199 -0.554722
0 19.918100 5.338598 0.019772
2 1.407300 32.675723 0.542235
2 1.624200 -103.221339 -1.693203
2 2.117500 193.276499 2.967187
d-f 2 2.972400 -248.633031 -3.280326
2 4.118000 183.395661 1.529170
1 12.523900 10.146319 -0.073833
0 10.882700 7.381358 0.005112
2 2.234000 -1.161875 -0.008623
2 5.671000 -13.374000 -0.048080
f 2 13.881800 -43.236592 0.240811
2 44.810600 -100.099034 -0.058223
1 132.902600 -20.518131 0.671892