It doesn’t look like this is immediately obvious but is there a simple way of outputting an optimised geometry to an xyz file in Angstrom? I know I can get coordinates from wfn.molecule.geometry() in Bohr (and atom types, total charge, and multiplicity through some yet to be found functions) but I thought I’d check before putting something together myself to output an xyz file fo the final optimised geometry. (This would be using Psi4 as a python module.)
You can use this function: http://psicode.org/psi4manual/master/psi4api.html#psi4.core.Molecule.save_xyz_file
mol is your Molecule object:
The bool at the end asks about to include/exclude ghost atoms.
How did I not spot that?! DOH!
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