CCL:G: Using B3LYP + D3 in Gaussian

[dipankar roy <theodip:_:gmail.com>]

Hi,

The keyword is B3LYP EMPIRICALDISPERSION=GD3

best,

Dipankar

-----------------------------------

Dipankar Roy    PhD

On Mon, May 16, 2022 at 1:21 PM Andrew DeYoung andrewdaviddeyoung ~~ gmail.com <owner-chemistry\a/ccl.net> wrote:

Hi,

I'm running Gaussian 16 (rev. C).  Does anyone know if it is possible to use the B3LYP + D3 functional in Gaussian?  I don't see it listed in the documentation ( https://gaussian.com/dft/ ) as a built-in method.  I tried, for example: 

# Opt B3LYPD3/6-31G(d,p)

and 

# Opt B3LYP+D3/6-31G(d,p)

but Gaussian gives me syntax errors.  Does anyone know how to use the B3LYP + D3 functional in Gaussian?

Thanks,

Andrew

Andrew DeYoung, PhD

Department of Chemistry

Carnegie Mellon University