MOLYBDENUM
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).
Molybdenum 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
(-0.2541)
0.2847 -0.975705
s 0.1889 1.059637
0.04582 0.794660
(-0.1824)
0.4995 -0.062716
p 0.07800 0.798252
0.02470 0.293000
(-0.3310)
2.149 0.064212
d 1.096 0.363529
0.3823 0.535875
0.1124 0.279527
Potential
n Expn. C (AREP) C (SO)
2 0.831200 -67.007371
2 0.971700 212.170385
2 1.281300 -271.792394
s-f 2 1.797200 243.672556
2 2.470500 -122.492267
1 3.402200 27.535817
0 14.034200 3.309366
2 0.667200 -47.978746 -1.641807
2 0.764800 172.932162 7.682073
2 0.942100 -230.605007 -12.289254
p-f 2 1.165600 133.045918 6.691809
2 2.485700 -23.995468 -1.226547
1 2.935900 25.510081 0.008996
0 9.794700 5.349644 -0.033463
2 0.089000 -0.000254 -0.000361
2 0.316300 -0.253564 -0.002063
2 2.151300 -49.080429 -0.318858
d-f 2 2.932200 143.461772 1.789536
2 3.748200 -139.967621 -1.775422
1 5.983200 13.826974 0.035851
0 1.196500 6.990664 -0.001026
2 0.678400 -0.978516 -0.007219
2 1.735900 -7.127298 0.028077
f 2 5.994900 -24.652163 -0.003645
2 19.343000 -89.418600 0.198922
1 66.900200 -25.306897 0.330897
Molybdenum Relativistic Effective Potential and Basis including
the 4s and 4p subshell (as well as the 5s and 4d) subshell
in the valence space.
Basis Set
Expn. C(n=4) C(n=5)
(-2.895) (-0.2367)
s 2.430 -0.786195 0.284540
1.145 1.143805 -0.496981
0.4134 0.479978 -0.293614
0.08971 0.002185 0.631891
0.03741 -0.003346 0.550588
(-1.751)
p 4.483 -0.116903
1.095 0.690798
0.4120 0.418554
0.07800 0.022742
0.02470 -0.005291
(-0.3405)
d 1.8660 0.122414
0.9759 0.343070
0.3842 0.480805
0.1270 0.286513
Potential
n Expn. C (AREP) C (SO)
2 2.998200 48.172923
2 3.583400 -156.711442
2 5.012900 332.599149
s-f 2 7.670300 -312.306677
2 11.451200 157.887227
1 9.759800 29.968838
0 37.125200 3.417519
2 2.943500 50.966440 0.643887
2 3.458800 -164.713084 -3.316574
2 4.696400 342.272259 11.691367
p-f 2 6.963000 -351.591886 -17.126929
2 10.480500 269.402200 7.086393
1 29.964900 14.049638 -0.838994
0 26.686400 5.351060 0.022636
2 2.123000 36.051359 0.606531
2 2.497000 -117.101174 -1.999869
2 3.367700 232.921940 4.014898
d-f 2 4.961200 -297.790999 -4.932514
2 7.399500 252.188526 2.488028
1 22.868100 11.676087 -0.159153
0 19.538700 7.262520 0.008733
2 3.860600 -2.399124 0.012978
2 10.363000 -26.344145 0.033246
f 2 26.729100 -62.091402 0.416442
2 89.231000 -163.401121 0.436302
1 279.542200 -22.591488 1.530877