VANADIUM

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).

Vanadium 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
  
     1.351       0.043111  
s    0.6008     -0.284946  
     0.09275     0.599744  
     0.03482     0.541693  
  
    16.49        0.059210  
     4.294       0.260308  
d    1.357       0.452098  
     0.4861      0.374363  
     0.1807      0.194581

Potential


     n   Expn.      C (AREP)     C (SO)

     2    0.241200    0.046276
     2    1.313700  116.585625
s-d  2    1.551000 -206.265710
     2    1.895600  116.925031
     1    7.148000   17.728772
     0   20.988400    2.970518
  
     2    0.205800    0.023834    0.000534
     2    0.944400   85.664988    1.614404
p-d  2    1.102900 -168.829453   -3.288198
     2    1.313800  101.257101    1.726427
     1    3.758400    6.586527   -0.063205
     0    3.913800    5.590046    0.008963
  
     2    0.377300   -0.316358   -0.002359
     2    1.235200   -2.866274    0.008189
d    2    3.706400  -10.883734   -0.007325
     2   13.445000  -30.683535    0.015336
     1   37.798800  -11.546134    0.070118

Vanadium 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)

              (-3.2290)  (-0.2319)
s    43.25    -0.009034   0.002038
     13.51     0.055107  -0.011248
      5.567   -0.409361   0.106531
      1.452    0.645757  -0.206980
      0.5744   0.590024  -0.325408
      0.09282  0.002747   0.618081
      0.03553  0.001181   0.534621

              (-2.0265)           
p    40.32    -0.010349           
     16.46     0.004689           
      7.024   -0.071800           
      2.790    0.259188           
      1.146    0.596145           
      0.4473   0.283967           

              (-0.5004)           
d    30.22     0.022431           
      8.272    0.121119           
      2.758    0.327129           
      0.9421   0.472578           
      0.3053   0.349066           
      0.08200  0.063194

Potential


     n   Expn.     C (AREP)     C (SO)
  
     2    2.225300  -46.461235
     2    2.783300   98.908827
s-d  2    3.805300 -175.341506
     2    5.070000  152.276135
     1    1.673200    9.725781
     0   18.827600    3.107725
 
     2    2.212200  -17.858910   -0.183021
     2    2.625300   58.309347    0.672799
p-d  2    3.527600 -111.785050   -1.554054
     2    4.779400  115.283333    1.910292
     1    8.183900   -5.636391   -0.400303
     0   17.387000    5.509440    0.026765
 
     2    8.962500   -3.136448    0.014099
d    2   26.809300  -23.110026    0.089784
     2   86.549900  -57.052871    0.375741
     1  287.728300   -8.138614    0.568594