RI-DFT input

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Sample input for an RI-DFT calculation

This example is more complicated, to show how to set up different aspects of the calculation in systems that use 2nd and 3rd row transition metals.

In the route card, the method/basis/density-basis are set up as explained in the previous page, and the only other addition is the keyword DenFit, which tells the calculation to perform an RI calculation.

One problem in Gaussian is that it's a little slow in implementing improved basis sets, and it doesn't have good basis sets for the 2nd and 3rd row transition metals included automatically!! You have to go to the EMSL Basis Set Exchange and download the correct basis-ECP for your metal... EMSL Basis Set Exchange

After the geometry input, you place the basis and ECP information as you would in a normal calculation. In this case I use the TZVP basis set on all atoms, so the TZVPFit density-basis set should be used. See the gaussian manual for more details and options.

#p RPBEPBE/GENECP/TZVPFit gfinput DenFit freq=noraman

Reactant before CO2 binding. tPh isomer

0 1
Pd   0.731298   0.642305   0.000001
P   -0.281657   2.664527   0.000017
H   -1.158559   2.995450   1.077763
H    0.505012   3.860190  -0.000014
H   -1.158618   2.995433  -1.077686
Br   2.024786  -1.382012  -0.000009
C   -1.092059  -0.139738   0.000000
C   -1.710070  -0.430861   1.217906
C   -2.979367  -1.025647   1.208197
C   -3.615314  -1.320833  -0.000003
C   -2.979392  -1.025582  -1.208201
C   -1.710094  -0.430800  -1.217906
H   -1.212375  -0.220365   2.165481
H   -3.462517  -1.263480   2.158507
H   -4.602555  -1.786331  -0.000004
H   -3.462563  -1.263365  -2.158513
H   -1.212417  -0.220256  -2.165481 

Br H C P 0
TZVP
****
Pd     0
S   2   1.00
     18.000000000           -0.16605388598
     14.662134308            0.34899955055
S   1   1.00
      5.6388709265           1.0000000
S   1   1.00
      1.3198953252           1.0000000
S   1   1.00
      0.57817908509          1.0000000
S   1   1.00
      0.10352166239          1.0000000
S   1   1.00
      0.37548442674E-01            1.0000000
P   4   1.00
     12.552899300            0.61728998206E-01
      7.2444496380          -0.24178626753
      1.8905941078           0.49453200915
      0.90737168760          0.50454362626
P   1   1.00
      0.40877210813          1.0000000
P   1   1.00
      0.11500000000          1.0000000
P   1   1.00
      0.37000000000E-01            1.0000000
D   4   1.00
     22.357457575            0.39559479546E-02
     10.682526382           -0.14039011601E-01
      2.4858232550           0.24219476776
      1.0735333903           0.42580283281
D   1   1.00
      0.42613842853          1.0000000
D   1   1.00
      0.15046355385          1.0000000
F   1   1.00
      1.2462900              1.0000000
**** 

PD     0
PD-ECP     3     28
f-ul potential
  2
2     13.2700000            -31.92955431
2      6.6300000             -5.39821694
s-ul potential
  4
2     12.4300000            240.22904033
2      6.1707594             35.17194347
2     13.2700000             31.92955431
2      6.6300000              5.39821694
p-ul potential
  4
2     11.0800000            170.41727605
2      5.8295541             28.47213287
2     13.2700000             31.92955431
2      6.6300000              5.39821694
d-ul potential
  4
2      9.5100000             69.01384488
2      4.1397811             11.75086158
2     13.2700000             31.92955431
2      6.6300000              5.39821694