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 2.0 1.0 0.565 1.00000 1.00000 0 1 1 0.0 1.0 0.292 1.00000 1.00000 0 3 3 1.0 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
21 11 0 0 6 2 1 38956.081804 0.0039293205858 5849.5733637 0.0300932212290 1330.8813154 0.1489037095000 375.55534165 0.5146428290600 121.87261370 1.0337708070000 41.760243729 0.7743685162700 0 0 3 2 1 81.060633953 -0.2831855231600 9.2059823972 1.6770806984000 3.7063215732 1.2594733678000 0 0 3 2 1 5.9888909988 -0.0077821367493 0.9736343238 0.0254996927450 0.4204101922 0.0161915608200 0 0 1 2 1 0.4103497400 1.0000000000000 0 0 1 0 1 0.1400237900 1.0000000000000 0 2 5 6 1 466.31481262 0.0199843003900 109.51217097 0.1456104307200 34.375921827 0.5468746622300 12.142096955 1.0479006012000 4.4336767669 0.6889489032700 0 2 3 6 1 2.0971291866 0.7561921472400 0.8097760696 1.3178212235000 0.3083404659 0.5431226817300 0 2 1 0 1 0.2103537500 1.0000000000000 0 3 4 1 1 19.240334928 0.0270390821440 5.1178995899 0.1380368474300 1.6554278827 0.3486908640300 0.5401635561 0.4859418571700 0 3 1 0 1 0.1611818500 1.0000000000000 0 4 1 0 1 0.3450000000 1.0000000000000 D. Vilela Oliveira, M. F. Peintinger, J. Laun, and T. Bredow "BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations", Journal of Computational Chemistry 2019, 40, 2364–2376 DOI: 10.1002/jcc.26013
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 1.02204508000 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 0.31567614000 1.00000000000000 0 3 1 0.0 1.0 0.13383645000 1.00000000000000 0 4 1 0.0 1.0 0.34500000000 1.00000000000000 D. Vilela Oliveira, M. F. Peintinger, J. Laun, and T. Bredow "BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations", Journal of Computational Chemistry 2019, 40, 2364–2376 DOI: 10.1002/jcc.26013