TECHNETIUM
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).
Technetium 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
(-0.2422)
s 0.3152 -0.733810
0.1843 0.813494
0.04509 0.800719
(-0.1678)
p 0.4767 -0.065968
0.08950 0.717306
0.02460 0.411092
(-0.5130)
d 2.696 0.046463
1.330 0.399360
0.4690 0.562665
0.1360 0.205792
Potential
n Expn. C (AREP) C (SO)
2 0.893700 -65.769211
2 1.041500 210.012688
2 1.362900 -267.636572
s-f 2 1.899200 243.096949
2 2.601300 -123.481340
1 3.418400 29.384080
0 13.777400 3.367980
2 0.761100 -62.084715 -2.300091
2 0.870000 202.833733 9.918939
2 1.112600 -269.542746 -16.389545
p-f 2 1.523600 247.413181 14.185253
2 1.975700 -117.692098 -6.247938
1 2.912700 25.420369 0.017277
0 10.047500 5.316985 -0.032543
2 0.289800 -0.141506 -0.007998
2 0.905400 -7.070952 0.376272
2 1.202100 38.744729 -1.506489
d-f 2 1.525400 -74.019491 1.928916
2 1.980800 56.814571 -0.731805
1 11.477000 16.016594 -0.322294
0 10.156700 6.782462 0.032621
2 0.700500 -0.794723 -0.008176
2 1.723800 -6.377967 0.037416
f 2 5.296600 -18.395581 0.042307
2 16.522400 -75.563282 0.191328
1 52.402200 -23.712507 0.268560
Technetium Relativistic Effective Potential and Basis set including
only 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)
(-3.294) (-0.2404)
s 2.897 -0.624040 0.218325
1.141 0.987490 -0.427367
0.4814 0.461656 -0.294131
0.1079 0.015632 0.568739
0.03908 -0.003893 0.622093
(-2.064)
p 4.321 -0.126589
1.229 0.695780
0.4700 0.424427
0.08950 0.020500
0.02460 -0.003993
(-0.5155)
d 2.169 0.126358
1.118 0.373615
0.4666 0.470656
0.1675 0.232415
Potential
n Expn. C (AREP) C (SO)
2 2.156300 -27.430157
2 2.511800 89.004277
2 3.301700 -170.359006
s-f 2 4.740800 284.859758
2 6.525600 -137.864454
1 10.524800 20.885684
0 7.107400 3.271776
2 3.087800 52.821864 2.541722
2 3.686300 -173.635394 -8.862541
2 5.147500 377.185816 21.558921
p-f 2 7.940200 -400.318775 -31.147524
2 12.238500 238.462067 19.603817
1 10.654500 17.922679 -1.268473
0 35.278300 5.265448 0.038106
2 2.342300 38.291092 0.632804
2 2.781300 -125.351872 -2.131791
2 3.821700 257.230633 4.548769
d-f 2 5.768500 -330.658115 -5.938335
2 8.936600 291.915734 3.139856
1 28.750100 12.697310 -0.234444
0 24.472600 7.192613 0.011956
2 4.288800 -2.687879 -0.040207
2 11.570500 -28.780562 -0.016846
f 2 29.775900 -64.903453 0.504724
2 98.041900 -172.066028 0.393257
1 307.489300 -22.939361 1.728975