TIN

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).

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

Basis Set


     Expn.      C

               (-0.5038)
s    0.5541    -1.031892
     0.3584     1.131406
     0.0938     0.760822

               (-0.2623)
p    0.9270    -0.081063
     0.1967     0.569196
     0.0642     0.548562

Potential


     n     Expn.      C (AREP)      C (SO)

     2    1.097200  -68.405123
     2    1.207500   61.202984
s-f  2    2.445400 -115.914898
     2    2.662000   90.710308
     1    0.985600   38.393681
     0   10.459600    3.960245
  
     2    1.130400  -55.929417    4.967673
     2    1.336000  186.406610   -8.884514
p-f  2    1.764600 -229.094151    3.945279
     2    2.324000  140.805327    1.183885
     1    8.207500   31.179123   -0.045799
     0   20.842100    5.245222    0.043915
  
     2    0.727700   69.818089    1.198590
     2    0.845000 -155.643616   -4.759663
d-f  2    1.076600  163.225905    9.143066
     2    1.360800  -76.251688   -6.178488
     1    2.120100   28.036740    0.576847
     0    8.500600    7.465480   -0.072322
  
     2    0.535700   -0.619621   -0.008904
f    2    1.486300   -8.518323    0.009189
     2    4.429000  -28.981415    0.032669
     1   15.071600  -25.911745    0.059865

Tin Relativistic Effective Potential and Basis set including the 4d, 5s, and 5p subshells in the valence space.

Basis Set


     Expn.      C

               (-0.5054)
s    0.5541     -1.033679
     0.3584      1.133510
     0.0938      0.760275

               (-0.2629)
p    0.9270     -0.080518
     0.1967      0.568980
     0.0642      0.548567

                (-1.3039)
d    3.1200      0.333845
     1.3864      0.474286
     0.6053      0.295990
     0.2423      0.070121

Potential


     n     Expn.      C (AREP)      C (SO)

     2    0.875000    4.671223
     2    1.079300 -101.409173
s-f  2    1.319600  153.434593
     2    1.616700  -99.635576
     1    0.893300   42.692116
     0   13.349600    3.706720
  
     2    0.934200  -89.443164    2.056410
     2    1.167100  188.957163    1.136271
p-f  2    1.571600 -210.161733   -9.519732
     2    1.999300   98.578404    9.900268
     1    0.672600   24.451550   -0.894576
     0    8.515100    5.682327    0.141414
 
     2    1.239200  -20.615364   -3.414350
     2    1.677500   39.183590    2.014453
d-f  2    2.418800  -76.068741   -0.353428
     2    3.309400   59.033648   -4.886706
     1    1.007800    8.337386    2.307391
     0   14.440500    7.817645   -0.036553
  
     2    1.490800   -2.081505   -0.015675
f    2    3.967000  -12.325944    0.071120
     2   15.617600  -58.333052   -0.198766
     1   46.377600  -22.599821    0.335477