I cannot seem to figure out, despite reading a large amount of documentation online, how to open MO output from Orca. Im new to using orca, and this is my first time trying MO but on my windows machine i was able to get it to work in avogadro1. I can open the output file, but cant seem to find any way to visualize MO’s.
To add to Thomas’s comment, Orca had an “enhanced” version with a direct Orca output reader. I will work to port this to 1.98 / 1.99, but I don’t know how long that will take without help.
Either:
Generate a molden file
Install cclib and the avogadro-cclib extension and read your Orca through cclib
The latter works well for a wide range of output, and cclib continues to update.
I am able to get functional inputs in Avogadro 1.2 using molden files. I can import files with cclib and molden in avogadro 2, however unlike 1.2 I am unable to visualize MO’s. Here is the molden file I am using:
@Astrochemist Potential bypass: Though it doesn’t appear on Jmol’s list of coordinate files accessible, load the molden file there. If you then right-click somewhere on the canvas of the program, there is a pulldown menu, choose Surfaces → Molecular Orbitals to display one of the 34 orbitals identified:
This is a functional solution. I can open and view results in Jmol via your recommendations. I am looking forward to this ability in Avogadro, and if there is anything I can do to assist development, I would like to.
I have good news. I took a bit of time and ported the Orca code to Avo2. It definitely needs cleanup before it’s ready for release, but I can definitely read your file:
