Display Hirshfeld charges from ORCA?

General Discussion
1

Is it possible for Avogadro2 to display Hirshfeld charges generated by ORCA?
If so, how?

2

@ghutchis added this to the ORCA parser on the 26th of November, so a nightly build more recent than that has support for them.

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3

Thanks! How do I pick which atomic charges to display? Is it in the manual, despite being a new feature?

4

Depends on what you mean by “display.” The “Color by Partial Charge” should list all the options - both whatever is parsed from the file as well as any charge models available (e.g., MMFF94, Gasteiger, GFN2, AM1-BCC, etc.)

At the moment, the atom labels in the scene pick the “best” option, as does the partial charge table in the Atom Properties window.

I’m open to good UI ideas for how to pick the atomic charges for those features (e.g., it seems like you might want that on a global scale, not for each individual feature implementing it).

Also reminds me I need to fixup the Atom Properties table to say something like “MBIS Partial Charges” in the table header. :slight_smile:

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