MERCURY
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).
Mercury 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)
(-0.3278)
0.5371 -0.5204
s 0.2247 0.7018
0.0649 0.6951
(-0.1804)
0.7213 -0.0713
p 0.1505 0.4189
0.0512 0.6805
(-0.6017)
1.4418 0.5030
d 0.5560 0.4605
0.2167 0.1908
0.0835 0.0238
Potential
n Expn. C (AREP) C (SO)
2 1.310600 -84.917057
2 1.525600 276.988667
2 1.999100 -338.399086
s-g 2 2.824300 317.144943
2 4.172100 -203.942865
2 6.288500 165.251316
1 15.612800 50.152796
0 40.719900 3.979591
2 0.973500 -14.863204 12.788267
2 1.120800 94.565658 -15.902449
2 1.470000 -141.043982 -5.566498
p-g 2 2.119000 143.836845 20.602675
2 3.243800 -80.448018 -19.081968
2 5.328000 94.060874 9.650339
1 12.845600 52.950096 -0.656251
0 36.974300 5.603944 0.077931
2 1.489100 64.182440 -4.054616
2 0.359400 -0.143450 -0.024446
2 1.384500 -47.454059 3.266115
d-g 2 2.669000 -103.458332 0.547229
2 3.745400 235.987038 6.559014
2 5.633500 -176.666534 -10.370148
1 8.813500 67.144999 0.611204
0 47.669300 6.698038 -0.078183
2 0.723800 -41.446112 8.882251
2 0.825000 136.941601 -16.353893
2 1.048000 -188.020153 9.989189
f-g 2 1.427400 196.114660 -0.597456
2 2.014300 -135.424807 -3.611850
2 2.813600 97.133018 2.410580
1 8.314500 44.362390 0.133587
0 22.519500 5.045634 -0.009517
2 1.066100 -1.125593 -0.038909
2 2.555200 -10.712210 0.094153
g 2 7.327700 -37.997999 -0.115764
2 18.271600 -124.305494 0.517553
2 62.892900 -312.364613 0.571937
1 194.987600 -52.263057 2.586728
Mercury 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)
(-5.0716) (-0.3254)
2.4957 -3.9767 1.8030
2.0665 4.4020 -2.1123
s 0.5553 0.4052 -0.2639
0.1736 -0.0257 0.6512
0.05873 0.0076 0.5915
(-3.0614)
3.7197 -0.5567
2.4806 0.7352
p 1.0219 0.6120
0.4514 0.1716
0.1558 0.0087
(-0.6032)
1.4419 0.5040
d 0.5554 0.4601
0.2163 0.1907
0.08224 0.0231
Potential
n Expn. C (AREP) C (SO)
2 2.835700 -25.160120
2 3.299500 91.191325
2 4.367300 -201.981951
s-g 2 6.544800 454.723305
2 10.368400 -358.648234
2 17.265400 429.541681
1 46.423800 35.777025
0 41.914100 6.852801
2 2.494500 -29.687648 10.786126
2 2.887300 101.145418 -28.949175
2 3.778400 -208.319952 34.785571
p-g 2 5.539100 427.213635 -8.383606
2 8.602600 -379.296056 -21.593819
2 13.725000 371.703600 10.253373
1 37.172000 33.641006 -3.342611
0 38.386900 5.870535 0.071105
2 1.863200 -29.977787 0.009195
2 2.152500 93.632888 0.833645
2 2.835100 -181.202595 -4.775551
d-g 2 4.113400 337.589915 16.348839
2 6.331600 -357.079302 -25.670466
2 10.026400 342.558191 14.370116
1 26.724300 27.917931 -1.204739
0 28.095700 7.874576 0.057483
2 1.558000 41.199378 1.966919
2 1.812500 -132.285709 -6.257829
2 2.401100 259.853040 11.881007
f-g 2 3.484600 -360.876636 -16.169407
2 5.361800 376.673762 13.353713
2 8.204100 -186.244192 -5.944917
1 12.026800 56.038799 0.147722
0 55.558000 4.220232 -0.013609
2 2.261900 -0.945756 -0.012361
2 5.612000 -14.016169 -0.124222
g 2 14.064900 -81.474892 0.264769
2 40.926900 -158.272432 1.584973
2 129.167900 -451.699333 3.810640
1 447.189800 -54.985258 5.832189