Re: [Avogadro-Discuss] Orbital and electrostatic potential plots

[Geoff H. <ge...@ge...>]

> is Avogadro not capable of plotting spin-unrestricted orbitals? At
> least I don't see an option for choosing alpha vs beta spin in the
> surfaces window (when using a formatted checkpoint file as reference).

No. I'm kicking myself for not pushing Marcus on this when he was still here at Pitt in 2008-2009. But Albert, a new staff member here, has been working on the GAMESS package with Mark Gordon's group for the past few years and will be reworking the OpenQube components.

One key task is to allow multiple sets of orbitals. Beyond alpha/beta spins, one may wish to consider other orbitals in an output -- natural orbitals, coupled-cluster, CASSCF results, etc.

There's also currently no way to access the orbital eigenvalues or symmetry labels. We have pieces in Avogadro 1.1 (i.e., the development version), but it's not a very clean design.

> Furthermore, the electrostatic potential plot doesn't work for me, the
> program just crashes.

Works for me, but I'd be happy to look at a backtrace. If you run "ccmake ." in your build directory, you can change the CMAKE_BUILD_TYPE to Debug and get full debugging symbols (e.g., through gdb or your favorite debugger).

You should also consider trying the latest development code.

-Geoff

P.S. When will we see an Erkale input generator extension for Avogadro? :-)