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Default Quantum Methods for Avogadro 2


#1

I’m updating some of the scripts for “input generators” in Avogadro 2:

I’m curious about changing some of the options and the defaults (e.g., to encourage better calculations). Right now, the defaults are B3LYP / 6-31G(d) across the board.

I was thinking that we should:

  • Add dispersion correction for packages (i.e., turn it on by default)
  • Improve the basis set to at least pc-2 or def2-SVP
  • Change B3LYP to \omega-B97X or something similar

Thoughts? Favorite basis sets? Favorite methods?


#2

I would be willing to help with this if you need any. B97-D/def2-SVP is probably a good choice, since wB97X-D might not be available everywhere. The basis set should be bigger (def2-TZVP), but that might fall outside the use case for input generators (initial calculations?).

Eric


#3

Seems like a reasonable suggestion. I’d like to offer more options for both methods and basis sets, which would encourage people to use better methods, even for initial calculations.

-Geoff


#4

I think this is a good idea, B3LYP / 6-31G(d) seems outdated, although I’m not well versed in the newest/best available.