NIOBDIUM
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).
Niobium 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
(-0.2402)
s 0.2672 -0.874115
0.1711 0.916546
0.04383 0.826387
(-0.1818)
p 0.4106 -0.064372
0.07520 0.804156
0.02470 0.286453
(-0.2749)
d 1.613 0.107566
0.9265 0.281286
0.3610 0.501226
0.1121 0.351854
Potential
n Expn. C (AREP) C (SO)
2 0.738200 -62.148174
2 0.856500 190.850887
2 1.114000 -243.216088
s-f 2 1.531300 221.003809
2 2.065700 -114.931210
1 2.501900 28.062577
0 10.753300 3.426694
2 0.887600 151.045952 8.264962
2 1.064600 -307.148621 -18.835917
2 1.445800 293.110349 17.605427
p-f 2 2.090000 -199.332522 -11.169878
2 2.998500 112.109560 3.934862
1 8.679200 16.486144 -0.367647
0 8.910000 5.683679 0.023767
2 0.648300 0.236830 0.088398
2 0.284900 -0.236739 -0.010962
2 1.364300 21.644777 -6.924443
d-f 2 1.461200 -54.170316 10.391527
2 1.668800 41.121329 -3.526896
1 7.643700 11.944309 -0.117506
0 6.684800 7.144710 0.013387
2 0.653900 -1.186315 -0.008527
2 1.740100 -7.808447 0.018546
f 2 6.603600 -31.780580 -0.090209
2 22.665100 -104.862030 0.286073
1 86.969400 -27.511325 0.407741
Niobium 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)
(-2.651) (-0.2282)
s 1.986 -1.400912 0.514806
1.354 1.581915 -0.631115
0.4385 0.652098 -0.396340
0.08841 0.013619 0.568811
0.03613 -0.006157 0.616502
(-1.578)
p 3.986 -0.114825
1.013 0.672648
0.3801 0.437600
0.0752 0.024545
0.0247 -0.005283
(-0.2852)
d 1.610 0.122635
0.8607 0.316148
0.3356 0.486467
0.1084 0.316061
Potential
n Expn. C (AREP) C (SO)
2 2.883100 51.218492
2 3.439500 -165.877489
2 4.808500 353.432836
s-f 2 7.367800 -339.012243
2 11.547700 273.150586
1 37.814300 19.101344
0 33.577800 3.366328
2 2.753200 52.351341 1.140683
2 3.240400 -168.720137 -4.581114
2 4.413700 349.305287 13.212700
p-f 2 6.572700 -368.035639 -18.746067
2 9.911200 271.095633 7.846646
1 29.606700 13.240023 -0.778929
0 25.947300 5.321806 0.023316
2 1.904700 34.022523 0.581536
2 2.221000 -109.347620 -1.863623
2 2.948400 211.431791 3.530363
d-f 2 4.252900 -270.021983 -4.111292
2 6.145800 220.205153 1.993668
1 18.439900 11.016160 -0.108316
0 15.867400 7.319996 0.006428
2 3.444600 -2.129929 -0.020603
2 9.113400 -22.972625 -0.015749
f 2 22.986800 -56.911178 0.339145
2 76.266300 -145.998946 0.180811
1 234.288900 -21.961235 1.261541