Scandium Basis-Sets:


Sc_864-11G*_harrison_2006

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).


Sc_HAYWSC-311d31_bredow_2006

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).

Sc_pob_TZVP_2012

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

Sc_pob_DZVP_rev2

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

Sc_pob_TZVP_rev2

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