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crest-lab / crest

CREST - A program for the automated exploration of low-energy molecular chemical space.
https://crest-lab.github.io/crest-docs/
GNU Lesser General Public License v3.0
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GFN0 with crest? #136

Closed corinwagen closed 1 year ago

corinwagen commented 1 year ago

This is a feature request.

Based on the documentation it appears you can use --gfn1, --gfn2, or -gfnff to select usage of GFN1, GFN2, or GFNFF methods from xtb. Would it be possible to add support for GFN0 for cases where a higher level of accuracy than GFNFF is desired but GFN2 is too slow?

best, Corin

pprcht commented 1 year ago

Sure, --gfn0 exists, but keep in mind that GFN-FF often has comparable accuracy to GFN0 and is of course faster.

corinwagen commented 1 year ago

That's fair enough! Didn't realize --gfn0 was an option, thanks for clarifying. Thanks for all your work on this program.