## Calculation and Visualization Features of AIMAll (Version 17.01.25)

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)

- Fully functional on Windows, Mac OS X and Linux.

- Easy-to-use GUI and command-line interfaces for setting up and running partial or complete AIM analyses.

- Full GUI support for easily setting up and running AIMAll calculations on multiple wavefunctions in series ("batch mode").

- Fully automatic, reliable, robust, accurate and relatively fast and efficient calculations of electron density topology and all atomic properties.

- Automatic adjustment of atomic integration method and / or atomic integration parameters, if necessary, to always achieve good atomic integration accuracy.

- Support for traditional AIM wavefunction files (.wfn), extended AIM wavefunction files (.wfx) and Gaussian (g03 or g09) formatted checkpoint files as input.

- Unlimited wavefunction size, i.e., unlimited number of atoms, MOs and basis functions.

- Correctly handle a variety of wavefunction types: Restricted HF/KSDFT, Restricted Open-Shell HF/KSDFT, Unrestricted HF/KSDFT,
Restricted MP2/CCSD/etc., Unrestricted MP2/CCSD/etc., CASSCF, CIS, Magnetically (GIAO/CSGT) Perturbed HF/KSDFT, etc.

- Automatic conversion of Gaussian formatted checkpoint files to extended or traditional AIM wavefunction files.

- Automatic validation of sometimes-problematic traditional wavefunction files and extended wavefunction files.

- Support for wavefunctions expanded in S, P, D, F, G and H Gaussian basis function types for any type of calculation.

- Support for wavefunctions derived from calculations using effective core potentials (ECPs) when the wavefunction includes additional core density function data for the ECP-modeled core electrons.

- Informative, customizable log window display of calculation progress.

- Shared memory, multiprocessor / multicore support for all significant calculation steps.

- Ability to seamlessly calculate multiple atoms at a time, using multiple shared memory processors / cores.

- Automatic and thorough topological analyses of electron density distributions, including those with very complex topologies.

- Rich set of electron density critical point and path descriptors, including electron density at all CPs (and nuclei), ellipticities at BCPs, energy densities at all CPs, total electrostatic potential at all CPs (and nuclei), stress-tensor data at all CPs, bond path lengths, bond path angles and more.

- Automatic calculation and saving of complete molecular graph for visualization.

- All electron density critical point and path properties usefully summarized in an easy to read, self-describing text file and in a corresponding visualization file.

- Fully automated analysis of the topological features of the Laplacian of the electron density distribution, including all critical points and their properties as well as atomic graph paths.

- Interactive topological analyses of a variety of functions, including the virial field, magnetically induced current density distributions and individual molecular orbitals.

- Automatic, complete setup and submission of all atomic integration calculations.

- Simultaneous atomic basin and atomic surface property calculations.

- Multiple, independent atomic integration algorithms available, for internal validation and to handle especially difficult cases.

- Atomic charges, dipole moment contributions, quadrupole moments, radial moments and radial distortion moments.

- Atomic kinetic energies, potential energies, total energies and Lagrangian.

- Full and accurate implementation of IQA (Interacting Quantum Atoms), including Vee(A,B) terms, for Hartree-Fock, LSDA and B3LYP and M062X wavefunctions.

- Atomic volumes and atomic surface areas, including both interatomic surface areas (out to isodensity surfaces) and atomic isodensity surface areas).

- Atomic electronic localization indices (LIs) and delocalization indices (DIs, bond orders).

- Calculation of all components of atomic electrostatic interaction energies.

- Optional calculation of atomic Ehrenfest forces and atomic Feynman forces.

- Optional calculation of atomic contributions to coulomb, exchange and total two-electron energies.

- Optional calculation of atomic magnetic response properties such as net currents, magnetizabilities, NMR shielding tensors (including NICs), etc.

- Atomic Cartesian moments of the electron density distribution through 5th order.

- Atomic Spherical Harmonic moments of the electron density distribution to arbitrary order (up to l=5 by default and higher upon request).

- Calculation of interatomic surface properties and writing of interatomic surface files for visualization and possible reuse in later calculations.

- Calculation of atomic isodensity surface (IDS) properties, including areas and electrostatic potential properties.

- Atomic electronic spin populations and other spin properties for studying open-shell systems.

- Atomic Source contributions to electron density at all electron density critical points and all nuclei.

- All atomic properties usefully summarized and tabulated in an easy-to-read, self-describing text file and in a corresponding visualization file.

- 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 © 1997-2017 by Todd A. Keith