ZINC

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).

Zinc 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

     2.797       0.014108
s    0.9982     -0.229491
     0.1454      0.655988
     0.04622     0.484348
  
    34.46        0.066622
     9.325       0.286257
d    2.976       0.457952
     1.044       0.354736
     0.3666      0.190234

Potential


     n    Expn.     C (AREP)      C (SO)   

     2    1.131900   54.526363
     2    1.284700 -151.996139
s-d  2    1.589900  214.513097
     2    1.935400 -113.678441
     1    3.166500   20.791293
     0   15.257000    3.026611

     2    0.845600   37.360401    0.861562
     2    0.962400 -108.311316   -2.861396
p-d  2    1.198500  166.686203    5.266790
     2    1.463000 -102.955786   -3.730736
     1    2.191200    9.700778    0.111511
     0    1.617200    5.595258   -0.030553
  
     2    0.706200   -0.425633   -0.004310
     2    2.270000   -3.323037    0.014017
d    2    6.477900  -12.901469   -0.000166
     2   21.370000  -35.579939    0.021247
     1   63.255600  -12.051876    0.158499

Zinc 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)

                 (-5.8147)  (-0.2980)
s    68.59      -0.009346   0.001864
     23.71       0.048904  -0.008331
     10.04      -0.430731   0.100284
      2.810      0.712603  -0.206986
      1.070      0.550260  -0.260604
      0.1470     0.006124   0.619320
      0.05114   -0.001017   0.512923

                 (-3.8913)
p    66.08      -0.012090
     27.69      -0.002552
     12.18      -0.069281
      4.988      0.354730
      2.058      0.565351
      0.7986     0.227803

                 (-0.7649)
d    58.41       0.027602
     16.45       0.149206
      5.576      0.354730
      1.884      0.468041
      0.5723     0.303367
      0.1908     0.053632

Potential


     n    Expn.     C (AREP)      C (SO)   

     2    3.009700  -25.240201
     2    5.603100   76.248036
s-d  2    6.865400 -184.659460
     2   10.426000  185.511071
     1    2.561100   14.916030
     0   36.700500    3.067735
  
     2    4.115600  -28.084925   -0.301700
     2    4.904500   99.617544    1.365287
p-d  2    6.252300 -140.069070   -1.100645
     2    9.472500  151.882706    5.301359
     1    5.864200   -3.594321   -1.063006
     0   34.274200    5.292852    0.046324

     2   17.704500   -4.952854    0.076385
d    2   54.376600  -35.814241    0.318704
     2  190.264300  -97.186197    2.378813
     1  733.553200  -10.759991    1.849286