Cobalt Basis-Sets:
27 7
0 0 8 2.0 1.0
341701.0 0.000227
48850.0 0.001929
10400.9 0.0111
2718.99 0.0501
819.661 0.1705
283.878 0.3692
111.017 0.4033
46.4757 0.1433
0 1 6 8.0 1.0
855.558 -0.0054 0.0088
206.504 -0.0684 0.062
69.0516 -0.1316 0.2165
27.2653 0.2616 0.4095
11.5384 0.6287 0.3932
4.2017 0.2706 0.225
0 1 4 8.0 1.0
51.5542 0.0182 -0.0287
18.9092 -0.2432 -0.0937
7.7251 -0.849 0.2036
3.5428 0.8264 1.4188
0 1 1 0.0 1.0
1.4914 1.0 1.0
0 1 1 0.0 1.0
0.6031 1.0 1.0
0 3 4 7.0 1.0
29.9009 0.0617
8.1164 0.2835
2.6433 0.529
0.8869 0.4976
0 3 1 0.0 1.0
0.3011 1.0
R. Dovesi, F. Freyria Fava, C. Roetti and V.R. Saunders,
``Structural, electronic and magnetic properties of KMF3 (M = Mn, Fe, Co, Ni)'',
Faraday Discuss. 106, 173-187 (1997).
27 7
0 0 8 2.0 1.0
341701.0 0.000227
48850.0 0.001929
10400.9 0.0111
2718.99 0.0501
819.661 0.1705
283.878 0.3692
111.017 0.4033
46.4757 0.1433
0 1 6 8.0 1.0
855.558 -0.0054 0.0088
206.504 -0.0684 0.062
69.0516 -0.1316 0.2165
27.2653 0.2616 0.4095
11.5384 0.6287 0.3932
4.2017 0.2706 0.225
0 1 4 8.0 0.9996
51.5542 0.0182 -0.0287
18.9092 -0.2432 -0.0937
7.7251 -0.849 0.2036
3.5428 0.8264 1.4188
0 1 1 0.0 1.0
1.4946 1.0 1.0
0 1 1 0.0 1.0
0.5985 1.0 1.0
0 3 4 7.0 1.0118
29.9009 0.0617
8.1164 0.2835
2.6433 0.529
0.8869 0.4976
0 3 1 0.0 1.0
0.2824 1.0
E. Ruiz, M. Llunell, P. Alemany,
"Calculation of exchange coupling constants in solid state transition
metal compounds using localized atomic orbital basis sets",
J. Solid State Chem. 176, 400-411 (2003)
27 14
0 0 8 2.0 1.0
325817.01553 0.00022568462484
48839.636453 0.00174993975330
11114.937307 0.00910031340970
3146.1603642 0.03699625683700
1024.4378465 0.12044269621000
368.02508816 0.28598731649000
142.91229205 0.40908312004000
56.482649209 0.21500145739000
0 0 4 2.0 1.0
356.40298318 -0.02476705967800
110.31165215 -0.11702139134000
17.659634834 0.55215522200000
7.5059030479 0.53246877060000
0 0 2 2.0 1.0
11.501807176 -0.22942470077000
1.9081994606 0.71180933514000
0 0 1 2.0 1.0
2.6083233500 1.00000000000000
0 0 1 0.0 1.0
0.7955677300 1.00000000000000
0 0 1 0.0 1.0
0.1356673700 1.00000000000000
0 2 6 6.0 1.0
1731.1369144 0.00239057676850
409.91750438 0.01938299996700
131.45648578 0.09090544850900
48.987439714 0.26146681577000
19.537078992 0.42157264570000
7.9287281634 0.24571813557000
0 2 3 6.0 1.0
31.076017584 -0.02943806997300
4.2835180697 0.55615568168000
1.7022921563 0.96772195064000
0 2 1 0.0 1.0
1.1628100700 1.00000000000000
0 2 1 0.0 1.0
0.7018644100 1.00000000000000
0 3 4 7.0 1.0
68.140745239 0.01198384536000
19.685241019 0.07368854047500
6.9322128825 0.23085496779000
2.6025125694 0.39281059225000
0 3 1 0.0 1.0
0.9207081800 1.00000000000000
0 3 1 0.0 1.0
0.2922317400 1.00000000000000
0 4 1 0.0 1.0
1.9030000000 1.00000000000000
M. F. Peintinger, D. Vilela Oliveira, and T. Bredow
"Consistent Gaussian Basis Sets of Triple-Zeta Valence with
Polarization Quality for Solid-State Calculations",
Journal of Computational Chemistry 2012, DOI: 10.1002/jcc.23153