GOLD
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).
Gold 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)
(-0.2927)
0.4409 -0.7478
s 0.2626 0.8176
0.0617 0.8113
(-0.1274)
0.6642 -0.0459
p 0.1073 0.3778
0.0318 0.7233
(-0.4516)
1.3517 0.4787
d 0.5149 0.4582
0.1994 0.2203
0.0776 0.0412
Potential
n Expn. C (AREP) C (SO)
2 1.224800 -84.969303
2 1.433600 280.177643
2 1.892900 -354.643566
s-g 2 2.696300 334.331909
2 3.989900 -219.392605
2 6.005500 170.858744
1 14.582600 56.338731
0 39.310700 6.409300
2 0.906400 -6.911901 15.779047
2 1.031100 72.125463 -23.146780
2 1.328700 -114.975335 3.512895
p-g 2 1.903700 123.616682 12.024899
2 2.836400 -71.135709 -12.913723
2 4.588400 79.016603 6.283896
1 11.198100 51.287008 -0.405461
0 32.295700 5.651983 0.054812
2 0.293100 -0.113657 -0.016533
2 1.030100 -2.404025 0.328001
2 2.018600 62.581116 -11.521077
d-g 2 3.439200 255.447176 -32.439090
2 5.157900 -161.806480 18.860086
2 2.514900 -175.770760 29.831210
1 8.062400 63.620792 -0.309918
0 41.028500 6.750320 0.072853
2 0.433500 -47.607799 -0.895041
2 0.509700 176.318029 3.139580
2 0.579600 -168.676897 -2.813752
f-g 2 0.771100 54.492446 0.687538
2 2.593500 37.715393 -0.284013
2 8.390700 -24.139676 -1.292557
1 6.929400 49.168024 0.129708
0 22.258900 4.759586 -0.005240
2 0.965700 -0.986902 -0.036453
2 2.290400 -9.686306 0.089980
g 2 6.438400 -32.572463 -0.136746
2 16.364600 -118.530878 0.451632
2 55.989300 -286.254646 0.371907
1 171.101400 -51.274231 2.242298
Gold 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)
(-4.6678) (-0.2909)
2.4651 -2.9981 1.2599
1.9431 3.3848 -1.5250
s 0.5613 0.4361 -0.2533
0.1452 -0.0106 0.6171
0.05039 0.0050 0.5872
(-2.7617)
3.5306 -0.6687
2.6122 0.7926
p 0.9813 0.6759
0.4266 0.1617
0.1475 0.0160
(-0.4517)
1.3366 0.4879
0.5035 0.4579
d 0.1940 0.2138
0.07560 0.0384
Potential
n Expn. C (AREP) C (SO)
2 2.816200 -45.118439
2 3.120300 109.247827
2 4.162400 -184.758650
s-g 2 6.388200 436.133473
2 10.120000 -356.462799
2 17.046500 411.842418
1 50.503300 31.952589
0 39.282400 6.791678
2 2.415700 -30.624157 10.415569
2 2.792100 101.119666 -27.586952
2 3.677000 -210.514472 33.656782
p-g 2 5.373600 435.373129 -8.510471
2 8.370000 -396.144495 -22.562340
2 13.323300 368.873147 11.720116
1 37.159800 31.593674 -2.729248
0 37.422200 5.838805 0.078485
2 1.873900 -34.109121 1.020373
2 2.118700 100.587500 -1.781020
2 2.693600 -172.305668 -0.987213
d-g 2 3.816400 290.822376 10.584266
2 5.697400 -292.964286 -18.154486
2 8.629600 275.677905 10.498401
1 19.680200 30.370059 -0.745309
0 25.986600 7.862033 0.038670
2 1.431500 40.061376 1.651430
2 1.654500 -128.386305 -5.279341
2 2.163000 247.771395 10.096002
f-g 2 3.087200 -342.548797 -13.609561
2 4.657400 359.275494 11.217489
2 6.904200 -182.274949 -4.892741
1 10.147800 53.491305 0.114340
0 47.025800 4.280362 -0.011211
2 2.070700 -0.908203 -0.013996
2 5.287800 -13.972860 0.017369
g 2 13.286100 -78.045937 0.149750
2 38.225000 -150.670137 1.203483
2 120.829500 -433.793234 3.233048
1 415.273300 -53.924618 5.353820