AIMAllTo Do List for AIMAll (post Version 10.07.25)
Note: This is not an exhaustive list and the order is not indicative of priority.
- All: Linux and MacOSX versions of AIMAll.
- AIMQB and AIMInt: Automatic recalculation of "Problem Atoms".
- All: Handle wavefunctions derived from effective core potential (pseudo-potential) calculations.
- All: Use of point group symmetry.
- All: More 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.
- All: More extensive support for calculation, summary and display of spin contributions to properties of open shell systems.
- All: More extensive support for calculation, summary and display of interatomic surface (IAS) properties.
- AIMStudio: Subset, group and regional display settings.
- AIMStudio: Allow contour lines to be optionally labeled by value and / or colored by value.
- AIMStudio: Allow relief maps to be optionally colored by value - 2D color maps would then be available as a special case of relief maps with a maximum display height of zero.
- 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, discover and use better approximations of 2eDMs than Muller's approximation.
- All: Fully automated computational analyses and full visual support for topology of the Laplacian of the electron density, the virial field, magnetically induced current density distributions, etc.
- All: Analysis and display of "ELF" (Becke and Edgecombe and Savin's "Electron Localization Function").
- AIMInt: Multipole expansion and possibly other methods (e.g., Monte Carlo) for more efficient and / or accurate evaluation of intraatomic Vee(A,A) two-electron interaction energy terms and the efficient
calculation of diatomic Vee(A,B) two-electron interaction energy terms, thus allowing all IQA (Interacting Quantum Atoms, A. Martin Pendas et al) energy components to be calculated.
- All: Analysis and display of the electrostatic potential (ESP) function and the electronic and nuclear contribution to the ESP.
- All: 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: Analysis and display of Fermi Hole functions.
- All: Analysis and display of "Source" function for the electron density and other functions.
- AIMStudio: Color-mapping of one function onto an isosurface, contour map or relief map of another.
- AIMStudio: Displays of magnetically induced current density distributions and related magnetic response property density distributions.
- All: Allow user-specifiable MO subsets to use when evaluating atomic properties.
- All: Allow analysis and display of user-specifiable functions.
- All: "Differencing" tools to compare results from calculations of different systems.
- All: QSAR using QTAIM data generated by AIMAll.