To Do List for AIMAll

To Do List for AIMAll (post Version 17.01.25)

Note: This is not an exhaustive list and the order is not necessarily indicative of priority.

All: Use of point group symmetry.
All: Translational symmetry, PBC wavefunctions.
All: Fully automated handling of NNACPs (Non-Nuclear Attractor Critical Points).
All: Better handling of catastrophes in the electron density topology.
All: Functional group (i.e., multi-atom) properties.
AIMStudio: Subset, group and regional display settings.
All: Support for wavefunctions expanded in Slater basis sets.
All: Ability to get and use actual two-electron density matrices (2eDMs) for post-SCF correlated methods.
All: In the absence of actual 2eDMs for post-SCF correlated methods, use better approximations of 2eDMs than Muller's approximation.
All: Fully automated computational analyses and full visual support for topology of the virial field.
All: Topological analysis of the electrostatic potential (ESP) function - currently displayable - and the electronic and nuclear contributions to the ESP.
All: Topological Analysis and display of Vee(r), VeeC(r) and VeeX(r), i.e., the two-electron interaction energy density and its Coulomb and exchange contributions.
All: Topological analysis and display of Fermi Hole functions and related functions.
AIMStudio: Saving and loading of IsoSurface (.isoviz) and Contour/Relief Map visualization files (.conviz) - including mapping function data - to avoid having to recalculate IsoSurfaces or Contour sets of interest - particularly ones defined by or mapped with an expensive function like the total ESP.
All: Allow user-specifiable MO subsets to use when evaluating atomic properties and when displaying things like contour maps, relief maps and isosurfaces.
All: Allow analysis and display of user-specifiable functions.
All: "Differencing" tools to compare results from calculations of different wavefunctions (different molecules, different levels of theory for the same molecule), etc..
All: QSAR using QTAIM data generated by AIMAll.