TELLURIUM


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).

Tellurium 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

               (-0.7391)
s    0.6387    -1.591094
     0.4669     1.717462
     0.1264     0.720083

               (-0.3555)
p    1.0795    -0.128098
     0.3084     0.547655
     0.1033     0.594137

Potential

     n     Expn.      C (AREP)      C (SO)
  
     2    1.362900  -91.620976
     2    1.733200  162.439618
s-f  2    2.319500 -181.719228
     2    2.948800   68.609004
     1    1.133600   45.236023
     0   13.361700    5.373044
  
     2    1.168200  -97.469910    1.483862
     2    1.444300  207.049817    3.215988
p-f  2    1.929900 -229.596248  -12.450594
     2    2.461400  104.756859   11.227467
     1    0.895400   27.739899   -0.771099
     0    9.884300    5.611451    0.126385
  
     2    0.756000  -42.430283   -2.185624
     2    0.860400  134.782059    5.910858
d-f  2    1.075800 -182.127144   -6.791459
     2    1.343100  114.747443    3.107634
     1    4.548800   30.367381   -0.129217
     0   13.151700    7.361917    0.017450
 
     2    0.820900   -1.306251   -0.026792
f    2    2.277100  -13.149891    0.025006
     2    7.043200  -40.102692    0.062450
     1   22.576000  -27.499598    0.105538

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


Basis Set

     Expn.      C

               (-0.7414)
s    0.6387     -1.593721
     0.4669      1.720408
     0.1264      0.719499

                (-0.3562)
p    1.0795      -0.127661
     0.3084       0.547989
     0.1033       0.593660

                (-1.9454)
d    3.7879       0.249352
     2.4577       0.282659
     1.2071       0.460986
     0.4707       0.159000

Potential


     n     Expn.      C (AREP)      C (SO)
  
     2    1.334400 -117.504392
     2    1.621700  161.632454
s-f  2    2.214800 -120.282219
     2    3.174300   25.304021
     1    1.075000   49.016897
     0   16.057400    5.210987
  
     2    0.863800   33.987097   -4.530400
     2    1.001200 -106.351768   12.229576
p-f  2    1.281600  178.778403  -13.362485
     2    1.623000 -110.424645    5.880218
     1    2.407300   29.882927    0.451960
     0   12.568500    5.447520   -0.020320
 
     2    1.868600  -25.485746   -5.627308
     2    2.258300   65.049018   14.539421
d-f  2    3.080000  -95.474191  -17.969257
     2    4.199100   84.646572   11.650784
     1    7.174800    2.667519   -1.068427
     0   15.524600    8.151574    0.091631
  
     2    1.814400   -2.383587   -0.070361
f    2    4.869800  -14.219881    0.216940
     2   18.947200  -67.924370   -0.410176
     1   57.309800  -23.132253    0.454444