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Include spin (e.g. uhf) in the log file

Open Andrew-S-Rosen opened this issue 2 years ago • 0 comments

It would be great if details about the spin state could be included in the log file. Right now, it is not report anywhere. The only time it appears is if using the command line interface with the --uhf flag, the command line arguments are echoed in the log file. However, this isn't visible if one uses the detailed input instead. This is now even more useful given the presence of spin-polarized gfn.

If the uhf is automatically adjusted to accommodate the number of electrons (eg if CH3 is supplied), then that would further strengthen this need. I can't remember if it is done or not.

Technically, the input charge also isn't present, but at least there the numerical total charge as a float is present in the summary.

Andrew-S-Rosen avatar Oct 27 '23 19:10 Andrew-S-Rosen