ARSENIC

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).

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

Basis Set


     Expn.    C 

              (-0.6999)   
s    1.221   -0.363583   
     0.3200   0.735364   
     0.1138   0.506620   

              (-0.3675)   
p    1.976   -0.055064   
     0.3232   0.566079   
     0.1024   0.542313

Potential


     n    Expn.     C (AREP)     C (SO)

     2    2.157600  -49.068825
     2    2.609400  175.889361
s-f  2    3.523800 -200.331650
     2    4.820200  150.991764
     1   13.870600   32.852165
     0   35.676500    3.339107
  
     2    1.918500  -67.207995   -1.752730
     2    2.267000  220.362870    6.673104
p-f  2    3.012900 -270.246920   -9.459449
     2    4.043900  173.095280    4.405351
     1   11.336400   10.388259   -0.318555
     0   11.374600    5.429486    0.016261
  
     2    0.837100  -38.583497   -0.680830
     2    0.950500  117.567784    1.757369
d-f  2    1.180100 -167.236407   -1.853199
     2    1.454200  106.399342    0.774252
     1    4.544400    9.161246   -0.014977
     0    4.157200    7.609508    0.001340
  
     2    0.958900   -0.473017   -0.003267
     2    2.541800   -6.785312   -0.049499
f    2    6.513400  -28.133385    0.079822
     2   20.033100  -60.481985    0.032690
     1   60.187000  -19.244002    0.252627

Arsenic Relativistic Effective Potenial and Basis set including the 3d, 4s, and 4p subshells in the valence space.

Basis Set


     Expn.     C

              (-0.6952) 
s    1.221   -0.360964 
     0.3200   0.722469 
     0.1138   0.517456 

              (-0.3653) 
p    1.976   -0.054625 
     0.3232   0.557032 
     0.1024   0.551143 

              (-2.0197)
d   50.14     0.061335 
    13.81     0.282645 
     4.383    0.525483 
     1.304    0.415846

Potential


      n   Expn.     C (AREP)     C (SO)

      2    1.609800   34.113517
      2    1.818000 -109.881484
s-d   2    2.256400  198.610934
      2    2.813400 -128.755823
      1    3.853400   32.516864
      0   16.490700    3.337814
  
      2    1.927000  -68.503383   -2.274314
      2    2.256000  231.131508    7.983322
p-d   2    2.967300 -286.992524  -10.698943
      2    3.939800  179.058949    4.812324
      1   11.132000   12.129965   -0.363536
      0   11.224000    5.372975    0.016596
  
      2    1.741100   -2.034656   -0.011108
      2    6.737400  -13.089098    0.079210
d     2   21.894900  -30.309260   -0.093110
      2   63.284000  -73.837470    0.473842
      1  186.781300  -13.682019    0.508968