INDIUM

Download for use in GAUSSIAN and COLUMBUS packages.

The following basis sets and potentials were taken from:

L.A. LaJohn, P.A. Christiansen, R.B. Ross, T. Atashroo,
and W.C. Ermler, J. Chem. Phys., 87, 2812 (1987).

Indium Relativistic Effective Potential and Basis set including only the 5s and 5p subshells in the valence space. Note, the larger valence space potential will give more accurate results.

Basis Set


     Expn.       C

               (-0.3939)
s    0.5332     -0.649531
     0.2776      0.778224
     0.0746      0.750133

                (-0.1937)
p    0.9011     -0.059404
     0.1535      0.532227
     0.0472      0.581472

Potential


     n     Expn.      C (AREP)      C (SO)
  
     2    1.177100  -78.995163
     2    1.491000  189.933650
s-f  2    2.070500 -230.704795
     2    2.763200  110.667444
     1    0.942900   25.015919
     0    9.895500    6.531815
  
     2    0.839700  -32.315482    0.939973
     2    1.122400   90.100507    0.601301
p-f  2    1.474800 -141.176869   -5.460171
     2    1.844300   70.220631    6.148112
     1    0.734900   23.871949   -0.499579
     0    7.668100    5.747082    0.102560
  
     2    0.558200   32.539547    1.111268
     2    0.836800  183.689719    4.301017
d-f  2    0.691800 -126.968171   -3.805430
     2    1.026700  -96.801540   -1.687812
     1    1.397800   28.433361    0.033716
     0    7.368100    7.416258   -0.007077
  
     2    0.483100   -0.726882   -0.007348
f    2    1.387800   -8.879445    0.007304
     2    4.249300  -28.641419    0.033855
     1   14.546400  -26.090179    0.054005

Indium Relativistic Effective Potential and Basis set including the 4d, 5s, and 5p subshells in the valence space.

Basis Set


     Expn.     C

              (-0.3899)
s    0.5332    -0.646888
     0.2776     0.773863
     0.0746     0.752126

              (-0.1946)
p    0.9011    -0.059066
     0.1535     0.532386
     0.0472     0.581233

              (-1.0091)
d    2.8840     0.325569
     1.2590     0.468884
     0.5376     0.309361
     0.2129     0.083720

Potential


     n     Expn.      C (AREP)      C (SO)
  
     2    0.195200    0.073655
     2    1.175300  -59.160390
s-f  2    1.405200  180.885599 
     2    1.704700 -114.790769
     1    2.886000   15.046673
     0    4.416200    6.868906
  
     2    0.826600  -75.745477    1.060369
     2    1.041900  171.163975    1.900344
p-f  2    1.357000 -196.065495   -8.467299
     2    1.706200   87.764811    7.915215
     1    0.604800   24.379461   -0.531445
     0    7.748400    5.669781    0.110367
  
     2    0.828400   -1.618247   -0.279054
     2    1.471300    2.521162    2.313937
d-f  2    2.417200  -42.731027   -4.725609
     2    3.161200   41.485427    6.287646
     1    1.453600    8.598869   -1.113192
     0   13.239800    7.803320    0.098261
  
     2    1.346000   -1.940562   -0.015144
f    2    3.568300  -11.479550    0.060500
     2   14.118000  -53.805042   -0.129442
     1   41.569700  -22.347597    0.281679