Hi everyone,
I am trying to run a calculation on Gaussian 16, which uses the functional revPBE-D3. I was wondering what the keywords would be to do this calculation? I tried using the keyword "revpbe" which causes it to crash instantly, but "pberev" does work. Is "pberev" the same thing? For adding dispersion, I tried using "empiricaldispersion=gd3bj", which causes it to crash. I need the gd3bj dispersion for the calculations that I am running.
https://gaussian.com/dft/
You can use the gd3bj only for a couple of functionals (14). Check the gaussian website.
Otherwise, You can use this empirical dispersion method with other functionals via using the IOps(3/174-178) (S6 should be 1.0).
I advise you to use MN12L functional, it doesn't need to "empiricaldispersion"
I tested it on large systems and it was one of the best with DFT functionals.
https://doi.org/10.1007/s11144-022-02316-5
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