(Version 19.10.12)

Copyright © by Todd A. Keith
1997-2019 (

Calculation and Visualization Features of AIMAll (Version 19.10.12)

Note:  Multiprocessor calculation features and all visualization-related features, such as writing and displaying molecular graphs, require an AIMAll Professional license for wavefunctions with more than 12 atoms or more than 400 primitive basis functions.  Running AIMQB GUI in "batch mode" with more than 3 wavefunctions also requires an AIMAll Professional license.

Calculation Features (scroll down to see a list of Visualization Features)

Visualization Features

  • Fully functional on Windows, Mac OS X and Linux.
  • Modern 3D (OpenGL) visualization application (AIMStudio) for interactive, fully customizable 3D window displays and table displays of all AIMAll calculation results.
  • Display customizable molecular graphs, alone or together with any associated atomic properties, electron density critical point properties, contour maps, relief maps, isosurfaces (both atomic and molecular), interatomic surfaces, critical points and properties of the Laplacian of the electron density, etc.
  • Display results for multiple molecules in multiple 3D windows and tables for easy switching between tasks and easy comparison of results.
  • Sortable, copyable, printable tables for all atomic properties, bond critical point properties, ring critical point properties, cage critical point properties, non-nuclear attractor properties and Laplacian of the electron density critical point properties.
  • Save high-resolution image files of 3D windows in a variety of popular formats including PNG, TIFF, JPEG, BMP and PDF.
  • Print high-resolution images of 3D windows.  Print preview is available.
  • Easy calculation and customizable 3D displays of contour maps (colorable by value and with user-specifiable placement and appearance of value labels), relief maps (colorable by value), 2d color maps and isosurfaces for a variety of functions including the electron density, the Laplacian of the electron density, various energy densities, the total electrostatic potential (ESP), electron spin density, individual molecular orbitals, magnetically induced current density magnitudes, non-covalent interaction (NCI) plots of Johnson et al, etc.
  • Ability to display vector arrow maps of magnetically induced current density distributions.
  • Ability to color map one function onto an isosurface of another, e.g. mapping the ESP onto an electron density isosurface, with user-specifiable placement and appearance of value labels for the mapping function.
  • Rich set of display options for 3D windows, including adustable background color, adjustable sphere radii and path/line widths for each object type, adjustable fonts for each object type, adjustable color and transparency for each object type (including text), perspective viewing, anti-aliasing, adjustable lighting, etc.
  • Hide objects individually or by type in 3D windows.
  • Interactive Distance Table for any set of selected nuclei, BCPs, RCPs, CCPs, NNACPs or Ghosts.
  • Visually distinguish weak bond paths.
  • Fully customizable text file viewer for viewing and searching detailed result files.
  • User-defined text annotations of 3D windows.
  • Customizable display of one or more interatomic surfaces and / or atomic isodensity surfaces and / or sets of atomic basin paths in a 3D window.
  • Any visualization files derived from the same wavefunction can easily be displayed together in the same 3D window.
  • Customizable, interactive 3D displays and table displays of critical points, criticial point properties and atomic graph paths of the Laplacian of the electron density.

Copyright © 1997-2019 by Todd A. Keith