POTASSIUM


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).

Potassium 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    2.889   -0.357900   0.079654  
     0.8196   0.655080  -0.157670  
     0.3127   0.579747  -0.288046  
     0.03388  0.015885   0.738296  
     0.01725 -0.007494   0.360381  

p    8.714   -0.032020             
     1.089    0.335737             
     0.5906   0.430529             
     0.2267   0.342939             

Potential
     n   Expn.      C (AREP)     C (SO)

     2    2.410300   33.924997
     2    2.774500 -117.521909
s-d  2    3.336900  108.256549
     1    2.221700    5.803754
     0   12.194500    3.210232
 
     2    3.154600  -69.975707   -0.422626
     2    4.031900  178.152610    1.728089
p-d  2    5.167200 -136.119466   -1.536318
     1   11.333600    4.432282    0.026156
     0    1.743300    4.748359   -0.002949
  
     2    4.998900   -1.963568   -0.025066
d    2   14.582200  -15.530316    0.044370
     2   44.895600  -38.576697    0.045586
     1  141.483500   -7.301014    0.236567