Scandium Basis-Sets:
21 6
0 0 8 2. 1.
208000. 0.000225
29700. 0.001927
6280.0 0.011094
1642.0 0.04997
494.64 0.17014
170.62 0.3688
66.62 0.4029
27.72 0.1449
0 1 6 8. 1.
499.4 -0.00558 0.00851
118.53 -0.0738 0.06021
39.01 -0.1160 0.2129
15.20 0.2493 0.3847
6.511 0.6985 0.4028
1.998 0.323 0.183
0 1 4 8. 1.
25.09 0.0016 -0.0331
9.62 -0.1360 -0.0713
3.979 -0.7059 0.1465
1.612 1.018 1.452
0 1 1 2. 1.
0.780 1. 1.
0 1 1 0. 1.
0.390 1. 1.
0 3 3 1. 1.
3.940 0.160
1.072 0.313
0.394 0.406
N. M. Harrison, B. Montanari, Ling Ge, 2006, unpuplished.
It is being used for Sc@C82 and Sc@C82@SWNT (single-wall carbon nanotube).
221 5
HAYWSC
0 1 3 8.0 1.0
6.894 -0.03964 -0.11048
3.132 -0.43014 0.14468
1.143 0.76545 0.57734
0 1 1 0.0 1.0
0.565 1.00000 1.00000
0 1 1 0.0 1.0
0.292 1.00000 1.00000
0 3 3 0.0 1.0
15.13 0.03064
4.205 0.14358
1.303 0.35448
0 3 1 0.0 1.0
0.285 1.00000
Bredow T, Jug K, Evarestov RA,
Electronic and magnetic structure of ScMnO3,
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS 243, R10-R12 (2006).
21 14
0 0 8 2.0 1.0
191612.918740 0.00023076475942
28723.8503630 0.00178903299460
6537.01164900 0.00929904011400
1850.30971710 0.03773943801100
602.388551560 0.12227148359000
216.173247660 0.28814821470000
83.7125178800 0.40517543099000
32.9087071890 0.20566019623000
0 0 4 2.0 1.0
211.343932340 -0.02452799146200
65.1289201390 -0.11570158142000
10.0343115350 0.55995283317000
4.15968845970 0.56087765073000
0 0 2 2.0 1.0
6.00090416130 -0.22840494325000
0.98255784150 0.71948970378000
0 0 1 2.0 1.0
1.42204508000 1.00000000000000
0 0 1 0.0 1.0
0.41466167000 1.00000000000000
0 0 1 0.0 1.0
0.14961565000 1.00000000000000
0 2 6 6.0 1.0
947.341228230 0.00247372087440
224.096997320 0.01974296706000
71.5603348820 0.09035714754900
26.4448244900 0.25201602503000
10.3937982850 0.39675535929000
4.16063045590 0.23208624517000
0 2 3 6.0 1.0
15.5657371350 -0.02712942397400
2.11215448650 0.55109256629000
0.84184709021 1.00906358060000
0 2 1 0.0 1.0
0.63537059000 1.00000000000000
0 2 1 0.0 1.0
0.31768530000 1.00000000000000
0 3 4 1.0 1.0
30.9893909930 0.01190283743100
8.69054650690 0.06765585685000
2.95202563370 0.21332539722000
1.07619107450 0.38391075578000
0 3 1 0.0 1.0
0.35567614000 1.00000000000000
0 3 1 0.0 1.0
0.12383645000 1.00000000000000
0 4 1 0.0 1.0
0.34500000000 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