CALCIUM

Download for use in GAUSSIAN and COLUMBUS packages.

The following basis set and potential 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).

Calcium Relativistic Effective Potential and Basis set including the 3s and 3p subshells (as well as the 4s and 3d subshells) in the valence space.

Basis Set

     Expn.      C (n=3)    C (n=4)

s    3.335     -0.382758   0.110184
     0.9892     0.661085  -0.220350
     0.3977     0.587173  -0.346460
     0.06394    0.013693   0.665992
     0.02670   -0.004178   0.488642

p   10.55      -0.035971
     1.326      0.310124
     0.7696     0.448977
     0.3007     0.339783

Potential

     n    Expn.     C (AREP)      C (SO)  

     2    2.683300   29.857190
     2    3.083000 -117.437361
s-d  2    3.706600  102.656416
     1    2.476500   10.565734
     0   13.288900    3.146514
  
     2    3.474300  -77.170204   -1.192522
     2    4.382000  180.641728    2.904333
p-d  2    5.662100 -125.808839   -2.223356
     1    2.200100    5.880944    0.088308
     0    6.121700    4.769486   -0.006740
 
     2    5.921400   -2.267293   -0.028548
d    2   17.203700  -17.175466    0.070031
     2   53.370400  -42.609166    0.056660
     1  169.984900   -7.467668    0.300747