THALLIUM


Download for use in GAUSSIAN and COLUMBUS packages.

The following basis sets and potentials were taken from:


S.A. Wildman, G.A. Dilabio, P.A. Christiansen
J. Chem. Phys., 107, 9975 (1997).

Thallium Relativistic Effective Potential and Basis set including the 5d, 6s, and 6p subshells in the valence space.


Basis Set

     Expn.       C

     0.5323     -0.788045
s    0.3023      0.895707
     0.0964      0.670993
     0.0370      0.096444
   
     0.7128     -0.098163
     0.2248      0.245497
p    0.0994      0.442528
     0.0459      0.373123
     0.0213      0.099656
   
     9.9370     -0.018464
     1.6752      0.454165
d    0.7170      0.457592
     0.3090      0.216318
     0.1276      0.038044
   
f    0.9126      1.000000       

Potential

     n     Expn.      C (AREP)      C (SO)

     2     0.985000    44.021089
     2     1.135800  -142.719578
     2     1.489600   282.763667
s-g  2     2.107900  -306.241150
     2     2.925500   186.004451
     1    10.644300    55.996380
     0    34.876400     6.371788
   
     2     0.290400     0.115591    0.005999
     2     0.920100   -54.439704   -7.943666
     2     1.084500   175.902403   31.194340
p-g  2     1.430100  -220.556211  -48.783651
     2     1.989300   204.958085   38.961025
     2     2.780900  -130.962041  -17.016225
     1     2.842100    45.825781   -0.452240
     0    11.049000     5.996205   -0.147665
  
     2     0.432300    -0.218699   -0.037005
     2     1.632300   -29.019674    4.031599
     2     1.959400    86.319069   -9.421223
d-g  2     2.657300  -154.261861    8.472723
     2     3.919600   263.326014    1.512927
     2     5.707100  -188.003359   -7.754193
     1     9.006300    66.478281    0.432276
     0    45.861500     6.709649   -0.060172
  
     2     0.597400    19.797970   -0.231395
     2     0.679300   -62.511195    0.712332
     2     0.860600   116.891258   -1.238520
f-g  2     1.185700  -202.106483    1.683135
     2     1.719400   274.155344   -1.484585
     2     2.387800  -150.327522    0.504732
     1     3.857300    49.980030    0.011897
     0    13.488900     9.284637    0.000852
 
     2     1.188500    -1.305280   -0.040161
     2     2.826400   -11.615490    0.105057
g    2     8.247200   -44.717980   -0.209955
     2    20.529000  -130.115524    0.864074
     2    70.763200  -340.590473    0.482245
     1   223.323400   -53.444254    3.026925