SCANDIUM

Download for use in GAUSSIAN and COLUMBUS packages.

The following basis sets and potentials were taken from:

M.M. Hurley, L.F. Pacios, P.A. Christiansen,
R.B. Ross and W.C. Ermler, J. Chem. Phys., 84,
6840 (1986).

Scandium Relativistic Effective Potential and Basis set including only the 4s and 3d subshells in the valence space. Note, the larger valence space potential will give more accurate results.

Basis Set

     Expn.       C

     1.129       0.035430  
s    0.4512     -0.302476  
     0.07760     0.611806  
     0.03027     0.543082  
    
     12.23        0.053111  
      3.151       0.233677  
d     0.9874      0.425761  
      0.3482      0.398111  
      0.1256      0.239489

Potential

     n    Expn.      C (AREP)     C (SO)
   
     2    0.184900    0.030747
     2    1.010200   98.841829
s-d  2    1.172200 -176.844282
     2    1.406200   99.042517
     1    4.105600    8.554347
     0    5.191300    3.603574
  
     2    0.744000   52.921837   -0.082943
     2    0.935200 -114.069565    0.413865
p-d  2    1.258700  111.667653   -1.254232
     2    1.638800  -52.406766    0.993550
     1    2.004000    5.548338   -0.230074
     0    1.070500    5.542309    0.017151
  
     2    0.298400   -0.276319   -0.000760
     2    0.973600   -2.715285    0.001677
d    2    3.002300  -10.296417    0.003460
     2   12.396700  -36.817741    0.001661
     1   47.468800  -13.807665    0.086766

Scandium Relativistic Effective Potential and Basis set including the 3s and 3p subshells (as well as the 4s and 3d subshells) in the valence space.

Basis Set

     Expn.    C (n=3)    C (n=4)

              (-2.5928)  (-0.2108)
s    36.58    -0.013028   0.003247
     11.04     0.067500  -0.015124
      4.491   -0.398686   0.107458
      1.129    0.619051  -0.204766
      0.4546   0.603067  -0.351952
      0.07753  0.001667   0.622560
      0.03079  0.001959   0.539432

              (-1.5751)           
p     32.59   -0.008548           
      13.22   -0.000755           
       5.584  -0.065397           
       2.186   0.239209           
       0.8950  0.597355           
       0.3520  0.297954           

              (-0.3354)           
d     22.43    0.020854           
       6.035   0.110457           
       1.979   0.304105           
       0.6668  0.457771           
       0.2182  0.384376           
       0.05880 0.093829

Potential

     n   Expn.     C (AREP)     C (SO) 

     2    2.164700  -26.879376
     2    2.519900   86.152006
s-d  2    3.280000 -158.358686
     2    4.304600  153.652503
     1    6.171600   -0.100351
     0   15.908300    3.418622
  
     2    3.227200   36.969154    0.584096
     2    3.827800 -117.414925   -1.865295
p-d  2    5.220500  213.542908    3.591338
     2    7.137200 -163.694562   -2.819652
     1   12.815900    5.762162    0.101401
     0    4.666200    4.669928   -0.008362
  
     2    6.930900   -2.569158    0.007582
d    2   20.479400  -19.512482    0.052639
     2   64.683400  -47.747105    0.198130
     1  208.689900   -7.688084    0.377625