TITANIUM

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).

Titanium 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

     1.286       0.038135
s    0.5273     -0.295658
     0.08545     0.603586
     0.03290     0.544140
   
    13.86        0.059376
     3.600       0.257029
d    1.138       0.442549
     0.4139      0.377132
     0.1517      0.207119

Potential


     n   Expn.      C (AREP)     C (SO) 

     2    0.214800    0.034806
     2    0.993400   21.712488
s-d  2    1.177800  -39.980286
     2    1.814800    1.935831
     1    0.932100   24.444116
     0   10.550800    3.186232

     2    0.763200   21.598297    0.325135
     2    1.067500  -72.594682   -0.868820
p-d  2    1.409400   79.001055    0.802186
     2    1.817300  -38.155255   -0.204820
     1    0.795600    7.751765   -0.112441
     0    0.583500    5.455998    0.003737
  
     2    0.337900   -0.300060   -0.001428
     2    1.114400   -2.861760    0.004476
d    2    3.428200  -10.930517   -0.001097
     2   13.609700  -36.186640    0.010587
     1   45.699400  -12.745089    0.084493

Titanium 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)

                (-2.9083)  (-0.2217)
s    39.81      -0.010792   0.002564
     12.22       0.060686  -0.012964
      5.009     -0.405335   0.107391
      1.286      0.635627  -0.207195
      0.5128     0.594599  -0.337902
      0.08558    0.002044   0.617599
      0.03330    0.001639   0.540009

                 (-1.7992)
p    36.37      -0.007583
     14.78      -0.004904
      6.275     -0.067020
      2.479      0.251923
      1.016      0.596821
      0.3982     0.288886

                 (-0.4317)
d    25.99       0.022173
      7.086      0.117824
      2.349      0.319831
      0.8002     0.468462
      0.2620     0.358735
      0.07200    0.071308

Potential


     n   Expn.     C (AREP)      C (SO)
  
     2    2.096700  -51.371918
     2    2.544200  113.327499 
s-d  2    3.425700 -173.038673
     2    4.621500  146.566730
     1    1.500600    6.997751
     0   18.849800    3.132276
  
     2    3.537900   32.565195    0.631757
     2    4.228000 -122.773047   -2.101364
p-d  2    5.742600  217.986902    4.157391
     2    7.776300 -168.728819   -3.249611
     1   11.054300    5.545001    0.102875
     0    3.265700    4.741368   -0.007873
   
     2    8.020500   -2.921409    0.013074
d    2   23.731600  -21.510721    0.087074
     2   76.420700  -53.503053    0.375663
     1  255.151800   -8.132994    0.602879