The new site looks great!
P.S. Did not know that Avogadro2 is capable of making critical point pictures. How to do that?
The default builds on GitHub enable the QTAIM extension:
Any of these commands will pick a .wfn file and perform the analysis. By default the QTAIM display type should activate (e.g., for \ce{B2H6})
I think this refers to the point group of the molecule, such as C2v for the water molecule.
This is a different kind of analysis. Avogadro 2 does have full point group symmetry analysis (e.g. New symmetry features in 1.94)
QTAIM is Bader’s Atoms-In-Molecules analysis. It looks at the quantum chemical electron density to find bonding interactions, lone pairs, etc.
The code is pretty much identical to the v1 version: Using Atoms-In-Molecules (Bader) Analysis - QTAIM and WFN - Avogadro
Thank you, this is cool. I tried to do it on one of my molecules and got a nice picture of critical points and paths, connecting them:
Unfortunately, graphics export options are limited to a .png with a pre-defined resolution. And I did not find any settings for points/paths depiction, too.
Maybe it is due to the usage of Wine version instead of native Linux one. I haven’t been able to install it due to some Qt issues.
UPD. The program got stuck after atomic basins analysis when I tried to calculate QTAIM charges.
What exactly are you looking for?
A possibility to change resolution is critical if you are making graphics for a paper. I attached a screenshot of the corresponding window from Discovery Studio Visualizer
BTW, if you need help in testing new releases – I would be glad to. Unfortunately, I do not know C++, but at least I can help in testing)