RI-DFT input
Sample input for an RI-DFT calculation
This example shows 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 the G09 version of the Ahlrichs basis sets (SVP, TZVP and QZVP, which are best for these types of calculations) for the 2nd and 3rd row transition metals are not automatically generated!!
The solution: You have to use the GEN (or GENECP) keyword for the "normal" basis set. You can then go to the EMSL Basis Set Exchange and copy-paste the correct basis set (and ECP, if necessary) for your metal... EMSL Basis Set Exchange
The basis and ECP information are entered exactly 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