SILVER
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).
Silver 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
(-0.2361)
s 0.4981 -0.323322
0.1586 0.425645
0.0471 0.792614
(-0.1210)
p 0.7589 -0.028534
0.0908 0.390445
0.0283 0.700708
(-0.5097)
d 2.4127 0.308853
1.0153 0.450434
0.4093 0.338310
0.1503 0.129440
Potential
n Expn. C (AREP) C (SO)
2 1.654000 171.232809
2 1.991600 -307.324791
s-f 2 2.690400 280.427361
2 3.732900 -153.773878
1 4.361000 40.922113
0 18.486500 3.483610
2 1.219700 123.847408 10.704044
2 1.488400 -238.366383 -23.716332
p-f 2 2.043300 222.445526 20.222251
2 2.822800 -103.420565 -9.058139
1 4.097900 30.840427 0.266614
0 15.147400 5.187270 -0.053932
2 0.293900 -0.094469 -0.005872
2 0.925000 -3.486984 0.117388
d-f 2 2.097900 -38.787941 -0.082768
2 2.529400 34.734715 0.752049
1 1.063700 9.891554 -0.252208
0 10.939400 7.726564 0.013106
2 1.070800 -1.545709 -0.013342
f 2 2.852000 -9.913276 0.033328
2 11.170800 -44.193671 -0.176811
1 32.341800 -21.826279 0.212369
Silver 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)
(-4.276) (-0.2357)
s 2.755 -3.199012 1.021876
2.283 3.442446 -1.150251
0.6654 0.587557 -0.275872
0.1015 0.006566 0.608271
0.03656 -0.000981 0.532979
(-2.749)
p 5.594 -0.139059
1.683 0.722125
0.6177 0.415392
0.0833 0.014673
0.02520 -0.004374
(-0.5079)
d 2.651 0.211233
1.457 0.319090
0.6517 0.439187
0.2210 0.249585
Potential
n Expn. C (AREP) C (SO)
2 2.663100 -27.865314
2 3.130400 89.866401
2 4.203600 -176.237830
s-f 2 6.233300 323.629535
2 8.938600 -149.800874
1 14.172400 18.868885
0 9.847400 3.267561
2 2.525500 -27.751392 0.071830
2 3.002200 94.344560 0.605463
2 4.046200 -187.945038 -4.237151
p-f 2 6.164900 377.220075 16.879817
2 9.546400 -298.965025 -21.840486
1 14.713400 56.066181 0.548936
0 99.159800 4.337621 -0.075002
2 3.039300 38.588593 0.836538
2 3.620400 -126.887046 -2.772086
2 5.005900 263.188524 5.791072
d-f 2 7.604500 -325.305981 -7.172794
2 12.028900 319.688475 3.666091
1 36.319500 12.954285 -0.243119
0 30.562900 7.228974 0.010721
2 6.264100 -3.583704 -0.044800
2 17.344300 -41.529720 0.060959
f 2 49.052200 -90.437640 0.961698
2 167.699300 -254.952445 2.676151
1 583.984700 -26.654188 3.479130