I want to perform an interaction study between the Fe cation of a hemo group and an organic molecule. To do this, I want to use Grimme's dispersion correction with Becke-Johnson Damping (D3-BJ) to properly take into account the long-range electron correlation effects, especially for non-covalent bonds, but I do not know how to implement this procedure in Gaussian.
add "EmpiricalDispersion=GD3BJ" to your input file
for example
# freq=noraman B3LYP/6-311+G** SCRF=(IEFPCM, Solvent=dmso) EmpiricalDispersion=GD3BJ temp=298.15 test
Gaussian16 code can do it with EmpiricalDispersion=GD3BJ addition to your route section.
SEee https://gaussian.com/dft/ for more details on the functionals and IOPs.
Thank you very much professors for your answers, right now I will try your suggestions and keep you updated.
Greetings
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