YTTRIUM


Download for use in GAUSSIAN and COLUMBUS packages.

The following basis sets and potentials were taken from:


L.A. LaJohn, P.A. Christiansen, R.B. Ross, T. Atashroo, and W.C. Ermler, J. Chem. Phys., 87, 2812 (1987).

Yttrium Relativistic Effective Potential and Basis set including only the 5s and 4d subshells in the valence space. Note, the larger valence space potential will give more accurate results.


Basis Set
     Expn.       C      
  
                (-0.2008)  
s    0.2124     -0.781984  
     0.1253      0.844410  
     0.03362     0.802380  
                 
                (-0.1750)  
p    0.2896     -0.089920  
     0.06290     0.831676  
     0.02230     0.262875  

                (-0.2295)  
d    1.233       0.142737  
     0.5461      0.354043  
     0.2102      0.474227  
     0.0705      0.279323  

Potential
     n    Expn.     C (AREP)     C (SO)

     2    0.524300  -27.568723
     2    0.611400   80.272772
     2    0.803300 -101.278064
s-f  2    0.996800   67.889153
     2    3.880000   37.908857
     1    8.831500   34.859486
     0   22.290000    3.965604
 
     2    0.689200  127.967532    7.042417
     2    0.814300 -265.123054  -16.239687
     2    1.081500  258.526427   16.158172
p-f  2    1.519400 -181.089623  -10.995737
     2    2.092700   94.941289    3.983156
     1    6.040600   16.679020   -0.353103
     0    7.350900    5.708453    0.027838
  
     2    0.230900   -0.185406   -0.002631
     2    1.298200   22.322004    0.885658
     2    1.514100  -70.949512   -2.402299
d-f  2    1.998900  131.669031    3.656327
     2    2.567300 -108.045071   -2.460622
     1    4.386300   11.550354    0.133039
     0    1.971000    7.161091   -0.014496
  
     2    0.403100   -0.388144   -0.003382
     2    0.954600   -3.854776    0.006266
f    2    2.478500   -9.365510   -0.001078
     2    7.709300  -39.124205    0.003884
     2   23.465800  -93.549848    0.152371
     1   73.732600  -25.218705    0.344171

Yttrium Relativistic Effective Potential and Basis set including the 4s and 4p subshells (as well as the 5s and 4d subshells) in the valence space.


Basis Set
     Expn.      C(n=4)     C(n=5)

                (-2.235)   (-0.2010) 
s    2.063     -0.564259   0.195522 
     0.7347     1.018321  -0.431317 
     0.2967     0.378418  -0.314796 
     0.08233    0.016137   0.527392 
     0.03142   -0.004697   0.691804 

                (-1.305)            
p    3.564     -0.100815            
     0.7957     0.675240            
     0.3022     0.421841            
     0.06290    0.024300            
     0.02230   -0.005118            

                (-0.2297)            
d    1.362      0.104475            
     0.6011     0.372810            
     0.2089     0.508397            
     0.06851    0.265195            

Potential
     n    Expn.     C (AREP)     C (SO)

     2    2.685100   55.648513
     2    3.137400 -177.823175
     2    4.206500  354.563122
s-f  2    6.106200 -340.001252
     2    8.793000  239.039502
     1   26.356100   14.659891
     0   26.615600    3.390700
 
     2    2.379500   50.285105    0.607402
     2    2.773600 -160.272821   -2.949465
     2    3.705400  317.676798    9.477279
p-f  2    5.371000 -336.207487  -13.499793
     2    7.783200  237.316726    5.717088
     1   22.161000   12.751213   -0.580969
     0   20.473600    5.370082    0.017717
 
     2    1.589700   33.296710    0.483179
     2    1.854900 -109.962745   -1.621401
     2    2.442500  213.909047    3.171004
d-f  2    3.479100 -273.618023   -3.776353
     2    4.956000  207.307495    1.848857
     1   15.230600   10.787621   -0.107319
     0   13.373000    7.321982    0.007064
  
     2    2.900500   -2.222488   -0.007614
     2    7.946300  -23.576746    0.015520
f    2   21.594000  -59.280443    0.268340
     2   78.346200 -164.740468    0.547345
     1  265.063000  -22.874066    1.338213