MANGANESE


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).

Manganese Relativistic Effective Potential and Basis set including only the 4s and 3d subshells in the valence space. Note, the larger valence space potential will give more accurate results.


Basis Set

     Expn.       C

     1.805       0.027952  
s    0.7001     -0.265969  
     0.1120      0.565114  
     0.04117     0.575115  
  
    21.54        0.060527  
     5.670       0.267731  
d    1.830       0.441316  
     0.6874      0.367201  
     0.2414      0.204974  

Potential

     n   Expn.      C (AREP)     C (SO)

     2    0.746100   50.562812
     2    0.836500 -139.925717
s-d  2    1.008700  187.175203
     2    1.195300  -96.709875
     1    1.958900   18.296155
     0    8.920400    3.136734
  
     2    1.093700   35.466611    0.906615
     2    1.485700 -103.008045   -2.527192
p-d  2    1.970800  106.408115    2.414645
     2    2.599100  -43.289204   -0.831584
     1    1.044500   10.657283   -0.064970
     0    3.009100    5.335990   -0.000109
 
     2    0.451900   -0.322372   -0.002628
     2    1.386300   -2.421311    0.008204
d    2    3.749300   -9.073354   -0.004488
     2   11.575100  -23.510959    0.007770
     1   33.643700  -11.558001    0.066870

Manganese 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)

              (-3.8886)  (-0.2503)
s    49.12    -0.006123   0.001196
     16.09     0.044445  -0.008047
      6.704   -0.415655   0.103816
      1.805    0.666812  -0.204869
      0.7030   0.579621  -0.302873
      0.1064   0.004455   0.619505
      0.03962  0.000129   0.524170

              (-2.4961)           
p    44.61    -0.010356           
     18.60    -0.002189           
      8.138   -0.072472           
      3.337    0.299972           
      1.379    0.581571           
      0.5386   0.264434           

              (-0.6273)           
d    37.90     0.023919           
     10.52     0.129626           
      3.538    0.341773           
      1.212    0.474847           
      0.3879   0.329452           
      0.1054   0.053610           

Potential

     n   Expn.      C (AREP)     C (SO)

     2    3.397100  -28.530822
     2    3.943700   91.919895
s-d  2    5.135100 -174.687430
     2    6.818700  189.561673
     1   24.902300   12.274520
     0   21.423600    3.104753
  
     2    2.694400  -18.952995   -0.227495
     2    3.188900   61.783897    0.833129
p-d  2    4.264000 -117.404004   -1.896890
     2    5.761500  120.173337    2.298376
     1    9.854400   -2.765345   -0.404064
     0   20.326100    5.319457    0.023882
  
     2   11.270600   -3.689540    0.025722
d    2   33.694000  -26.479027    0.132540
     2  110.900200  -66.812691    0.676241
     1  381.802000   -8.682521    0.815185