AIMAll
(Version 17.01.25)

Copyright © by Todd A. Keith
1997-2017 (aim@tkgristmill.com)

README for AIMAll (Version 17.01.25)


About AIMAll:

AIMAll is a software package for performing quantitative and visual QTAIM (Quantum Theory of Atoms in Molecules) analyses of molecular systems - starting from molecular wavefunction data.

Two of AIMAll's components (AIMExt and AIMInt) are very heavily modified and extended derivatives of two programs (Extreme and ProaimV) from the AIMPAC package that was developed and maintained by members of Richard F.W. Bader's research group.

TAK was fortunate enough to be one of those members from 1991-1993.

Continued interest in QTAIM and its practical implementation eventually led to the development of AIMAll, which has been a spare-time effort for several years.

The initial goal for AIMAll was to make a QTAIM package that was:

Once this goal was reasonably close to being achieved, work on AIMAll accelerated, including extensive work on a visualization component (AIMStudio) and shared memory multi-processor support for AIMAll calculations.  Visualization and shared memory multi-processor support have been added to the AIMAll package.  These features require an AIMAll Professional license in order to be used with non-small wavefunctions.

AIMAll is actively developed to address any issues which may arise, to expand upon and improve existing features and methods and to implement new features and methods.

AIMAll is available for Windows, Mac OS X and Linux.


Contact:
License Agreement:

Downloading, installing or using "AIMAll (Version 17.01.25)" requires and constitutes acknowledgement of and agreement to the following:
  1. "AIMAll (Version 17.01.25)" is provided by Todd A. Keith (Doing Business As "TK Gristmill Software") "AS-IS", without any expressed or implied warranties of any kind.
     
  2. Todd A. Keith (TAK) disclaims all implied warranties including, but not limited to, implied warranties of merchantability and fitness for a particular purpose.
     
  3. Neither "AIMAll (Version 17.01.25)" nor any of its components may be sold, redistributed, repackaged, bundled, copied, modified, disassembled or reverse engineered in any form, either in whole or in part, without the explicit, written consent of TAK.
     
  4. While TAK believes "AIMAll (Version 17.01.25)" to be useful, TAK makes no guarantees of any kind about the fitness of "AIMAll (Version 17.01.25)" for any purpose, its compatibility with or effect on any computer hardware or software, or the reliability or accuracy of any results it produces.
     
  5. In no event shall TAK be held liable for any damages of any kind arising directly or indirectly from the download, installation or use of "AIMAll (Version 17.01.25)".
     
  6. "AIMAll (Version 17.01.25)" operates either in AIMAll Professional mode or AIMAll Standard mode depending upon the presence of a valid aimallpro.lic file in the main AIMAll directory.
     
  7. The AIMAll Standard operating mode is the default mode.  It does not require an aimallpro.lic file and is free of charge, though registration is requested.   The AIMAll Standard operating mode imposes a limit on the size of the molecular wavefunction data that can be used for running multi-processor calculations, for generating visualization-related data files (*.*viz) by AIMQB, AIMExt, AIMInt and AIMSum, and displaying them with AIMStudio.  This limit is 12 or fewer atoms and 400 or fewer primitive basis functions.  AIMAll Standard also imposes a limit of 3 wavefunctions per batch job when using AIMQB in GUI mode.  Depending on the evolution of AIMAll, future versions of AIMAll may impose other limits on the AIMAll Standard operating mode.
     
  8. The AIMAll Professional operating mode does not impose any multi-processor limits, visualization limits or other limits on the size of the molecular wavefunction data.  AIMAll Professional does not impose any limits on the number of wavefunctions per batch job when using AIMQB in GUI mode.  In order for AIMAll to operate in AIMAll Professional mode on a computer, either a valid aimallpro.lic file containing a computer-specific (node locked) AIMAll Professional license key must be present in the main AIMAll directory or a valid pair of AIMAll Professional site license files must be present in the AIMAll directory.  AIMAll Professional licenses must be purchased.
     
Support and Feedback:

Please report any problems, questions, comments or suggestions only to:  aim@tkgristmill.com


Citation:

If results from "AIMAll (Version 17.01.25)" are used in publications or for other reasons, please use the following citation:

     AIMAll (Version 17.01.25), Todd A. Keith, TK Gristmill Software, Overland Park KS, USA, 2017 (aim.tkgristmill.com)


Contents (Windows):

Contents (Mac OS X):

The contents of the Mac OS X version of AIMAll is similar to Windows except that the application executables are wrapped in bundles (e.g., AIMQB.app) that are used to launch the applications via the Finder and the non-system shared libraries that the AIMAll executables depend on are contained in the Frameworks folder.  The executables in each bundle are located in the the Contents/MacOS subdirectory (e.g., AIMQB.app/Contents/MacOS/aimqb).  To run an AIMAll application from the command line, you can use the executable path.  When running AIMExt, AIMInt and AIMSum directly (instead of indirectly via AIMQB), it is recommended to launch them from AIMStudio or from the command line rather than from the Finder.  AIMStudio and AIMQB are typically launched from the Finder, though command-line usage of AIMQB is sometimes useful.


Contents (Linux):

The contents of the Linux version of AIMAll is similar to Windows except that the application executables are contained in the "bin" subdirectory and the non-system shared libraries that the AIMAll executables depend on are contained in the "lib" subdirectory.  "Wrapper" scripts (e.g., aimqb.ish) for setting up the environment for and running the AIMAll executables are provided in the main AIMAll directory.  Icons for the AIMAll applications are provided in the "icons" subdirectory.  Using the provided wrapper scripts and the icons, users can easily take care of setting up the AIMAll applications for quick launching from most Linux desktops.


Overview of How AIMAll Typically Works:
Example:  Typical Usage
  1. Launch AIMQB (Windows: aimqb.exe; Mac OS X Finder: AIMQB.app; Linux terminal: aimqb.ish).
     
  2. Click the "Browse" button and select the file C:\AIMAll\test\cyclopropanone\cyclopropanone.wfn
     
  3. Click the "OK" button in the AIMQB dialog to start the calculation.
     
  4. Wait for a minute or so, until the AIMQB log window says "Job Completed".
     
  5. In AIMStudio, select the File menu item "Open in Text Viewer" to look at the file cyclopropanone.sum.
     
  6. Note that the magnitude of each atom's L value is acceptably small (the L value is ideally zero) and that the difference between the sum of atomic properties and the corresponding molecular value is small.  For example, the atomic charges sum to 0.000005 compared to the molecular charge of zero, and the sum of scaled atomic kinetic energies is -190.77439 compared to the total molecular energy of -190.77440.
     
  7. In AIMStudio, select the File menu item "Open in New Window" and select the cyclopropanone.sumviz file to display the molecular graph derived from cyclopropanone.wfn as well as other data such as electron density critical point properties and atomic properties.  Atomic properties such as the atomic charges can be viewed in the "Atoms Table" by selecting "Table" from the "Atoms" menu.  Atomic property values can also be displayed in the 3D window next to the nuclear spheres by selecting one of the "Atoms->Properties->..." menu items.

Dealing With Problem Atoms:

As of AIMAll (Version 12.05.09), the default atomic integration method and defaults for atomic integration parameters have been changed to "Auto", which means that AIMAll will automatically determine the appropriate initial atomic integration method and integration parameters for each atom and automatically perform appropriate recalculations of "Problem Atoms" as necessary to achieve atomic integration results of good numerical accuracy, meaning, for example, atomic charge and atomic kinetic energy numerical absolute errors less than 0.001 a.u.  Sometimes, however advanced users may wish to choose a specific integration method and / or specific integration parameters, in which case the AIMQB Manual should be consulted.


Main File Types:
Wavefunction Files:

The primary input data for all of the AIMAll programs except AIMStudio is an AIM "Wavefunction" file.

AIM Wavefunction files can be generated by g09, g03, GAMESS and possibly other ab-initio quantum chemistry packages.  Consult the documentation for your ab-initio quantum chemistry package to see how this is done.


Formatted Checkpoint Files:

For convenience, aimqb.exe can open a g09 or g03 fchkfile and automatically generate a corresponding wfnfile or wfxfile, which will have the same base name.  For g03, at least, this is the recommended procedure to ensure consistency between the data in the wavefunction file and what AIMAll expects.


System Requirements for "AIMAll (Version 17.01.25)":
Some Limitations of "AIMAll (Version 17.01.25)":
References:

Copyright © 1997-2017 by Todd A. Keith