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?