OXYGEN


Download for use in GAUSSIAN and COLUMBUS packages.

The following basis set and potential were taken from:


L.F. Pacios and P.A. Christiansen, J. Chem. Phys.,
82, 2664 (1985).

Oxygen Relativistic Effective Potential and Basis set including the 2s and 2p subshells in the valence space.


Basis Set

     Expn.        C

     8.6570      -0.132990
s    0.8692       0.561686
     0.3994       0.299161
     0.1978       0.239698
                                   
     13.34        0.062632 
p     3.016       0.280326            
      0.8489      0.515167
      0.2371      0.388394

Potential

     n    Expn.     C (AREP)      C (SO)

     2    2.247900   11.216304
s-p  2    2.404900  -16.344477
     1    4.374000    1.042944
     0    2.189200    2.193891
  
     2   10.028600   -0.798420    0.007783
p    2   34.198000   -5.766847   -0.006240
     1  100.003900   -1.486456    0.036949