Version History of AIMAll

Version History of AIMAll (Version 10.07.25)

AIMAll (Version 10.07.25)

AIMExt and AIMInt: Be more efficient when doing non-magnetic calculations with magnetic wavefunctions.
AIMExt: Do a better job of determining bond paths in very difficult cases.
AIMStudio: Patched problem in the Qt 4.6.3 OpenGL module, whereby a device context leak could cause 3D windows not to be drawn properly after a while.
AIMStudio: Patched a text-rendering artefact issue in the Qt 4.6.3 OpenGL module.
AIMStudio: Added a "Use PNG Compression" option when saving PNG files. This reduces PNG image file sizes without loss of quality and is on by default.
AIMStudio: Fixed problem of model text not being immediately shown after model moves when "Show Moving Text" was turned off.

AIMAll (Version 10.07.01)

AIMStudio: Added a significantly better "Grab Frame Buffer" method for saving or printing high-resolution and screen resolution images corresponding to 3D windows. This method is superior both in speed and quality to the previous method of rendering the image to an off-screen pixmap, but for low-end graphics systems the new method may not be feasible. The "Grab Frame Buffer" method can be turned on by checking the corresponding box in the "Save Picture Options" or "Print Picture Options" dialogs.
AIMExt: Do a better job of locating nuclear attractor critical points (NACPs) for heavy nuclei where the density and the Hessian of the density is very large and the gradient threshold for a critical point must be increased due to limited precision.
AIMExt: Do a better job of respecting the "Show Calculation Progress" setting passed from AIMQB.
AIMExt: For very difficult and rare cases where an RCP-to-BCP connection has been established but the corresponding path could not be completely determined, correctly write out that portion of the path that could be determined.
AIMQB: Added "-verifyw=true/false/only" command-line options for controlling whether a normalization check of traditional AIM wavefunctions will be done before proceeding with the AIMAll calculations. Default is true, meaning a normalization check will be done and if the wavefunction is not acceptable then a warning will be issued and the AIMAll calculations will not proceed. Specifying "-verifyw=false" will skip the normalization check, which is NOT advisable. Specifying "-verifyw=only" will check the normalization of the wavefunction, inform the user of whether the wavefunction is acceptable or not and then stop, i.e., no calculations will be done even if the wavefunction is acceptable.
AIMStudio: Fixed rare issue where a 3D window might not be shown after opening a visualization file without manually forcing an update of the 3D windows by, for example, switching to another 3D window or minimizing and restoring the main AIMStudio window.

AIMAll (Version 10.06.21)

Website: Improved website navigation and adaptability.
AIMExt and AIMSum: Fixed rare issue where AIMExt or AIMSum would crash if the average number of rings per atom was too large.
AIMSum and AIMStudio: Fixed rare issue where AIMSum would erroneously write a .sumviz file with some truncated data lines, a file that was unreadable by AIMStudio ("Failure reading electron density critical point data").
AIMStudio: Fixed issue where turning off "Use Cylinder Segments" in the "Print Picture Options" and "Save Picture Options" dialogs was ignored if the corresponding "View->Use Cylinder Segments" setting was on.

AIMAll (Version 10.06.05)

All: Added support for H Gaussian basis function types. AIMAll now supports S, P, D, F, G and H Gaussian basis function types.
AIMExt: Show progress in the console window when determining CP connectivity for atoms.
AIMExt and AIMInt: Some improvement in determining RCP-to-BCP connectivity for very difficult cases.
AIMInt: Fixed bug (which goes all the way back to AIMPAC) in evaluating some derivatives of one of the 10 components (FXYZ) of F shells when IAS paths were being determined or IAS properties were being calculated. When the wavefunction contained F basis functions, this could in some cases affect the accuracy of the IAS determination and the accuracy of some IAS properties.
AIMInt: Use better scheduling to speed up calculation of IAS properties when multiple processors are used.
AIMStudio: Added a "View->Diagnostics" menu item, which allows diagnostic text information, such as the interior 3D window size, or user-specified information to be optionally display in the 3D windows. "View->Diagnostics" functions similarly to "View->Title" and "View->Legend"
AIMStudio: In the "Save Picture Options" and "Print Picture Options" dialogs, show the current width and height, in pixels, of the 3D window interior and show the width and height, in pixels, that the 3D window's picture would have after scaling by the specified Scale factor.
AIMStudio: When opening interatomic surface visualization files (.iasviz) or atomic basin visualization files (.basviz) in the current window, make sure to avoid loading duplicate data, i.e., do not load CP and path data that is already present, because doing so screws up the CP Tables and the Cloaking of objects.
AIMStudio: When the electron density at a CP is below the "Non-CP Threshold", hide the CP itself, in addition to the GradRho paths that originate or terminate at it.
AIMStudio: Issue a verification message when the user attempts to increase the Global Non-CP Threshold value.
AIMStudio: When a BCP is cloaked, in addition to cloaking its bond paths, also cloak any RCP-to-BCP paths that terminate at the BCP.
AIMStudio: When a nucleus (or NNACP) is cloaked, cloak any bond paths or atomic basin paths that terminate at the nucleus (or NNACP).
AIMStudio: When the electron density at an RCP is below the Non-CP threshold, hide all RCP-to-BCP paths that originate at the RCP.
AIMStudio: Improved lighting when IAS paths are being drawn.
AIMStudio: Do not allow drawing of IAS paths using cylinder segments, too expensive.

AIMAll (Version 10.05.04)

AIMExt: Fixed issue (partly exacerbated as a side-effect of an optimization introduced in Version 10.03.19) where AIMExt could sometimes fail to determine an atom's cage critical points, which in rare cases could adversely affect subsequent AIMInt calculations.
AIMSum: Fixed issue where the output in the .sum and .sumviz files for the partitioning of some atomic properties (e.g., the net charge and charge transfer dipole moment) into bond contributions was incomplete (which led to those .sumviz files not being loadable by AIMStudio) when a molecule contained an atom that was bonded to more than 10 other atoms.
AIMQB: Fixed issue where AIMQB did not use the correct element symbol for atoms with an atomic number greater than 86 (Francium and beyond) when creating a .wfx file from a .fchk file with such atoms.
AIMStudio: Fixed issue where AIMStudio used an (uneditable) black element color for any atom with an atomic number greater than 86 (Francium and beyond).
AIMStudio: Added an "Atom Table" for each 3D window, which is accessible from the "Atoms" menu of the main window's toolbar or the 3D window's context menu. Atom Tables list data for all atoms (including NNAs and Ghosts) of the parent 3D window's molecule in a spreadsheet-like window, with the table rows being atoms and the table columns being various atom properties. The last row of an Atom Table is a "Total" row, which shows the sum of each column's atomic property, when applicable. The atom rows of an Atom Table are sortable (ascending or descending) by any atomic property value by clicking on the appropriate column header. Atom Tables are printable and the data from selected cells or all cells is copyable to the system clipboard. The number and types of atomic property columns to show are directly editable. Rows selected in an Atom Table are highlighted in the corresponding 3D window and right-clicking on an atom's sphere in a 3D window allows the atom's row in the 3D window's Atom Table to be made visible and selected.
AIMStudio: Added a "BCPs Table" for each 3D window, which is accessible from the "BCPs" menu of the main window toolbar or the 3D window's context menu. BCPs Tables list data for all bond critical points (BCPs) of the parent 3D window's molecule in a spreadsheet-like window, with the table rows being BCPs and the table columns being various BCP properties. The rows of a BCPs Table are sortable (ascending or descending) by any atomic property value by clicking on the appropriate column header. BCPs Tables are printable and the data from selected cells or all cells is copyable to the system clipboard. The number and types of BCP property columns to show are directly editable. Rows selected in a BCPs Table are highlighted in the corresponding 3D window and right-clicking on a BCP's sphere in a 3D window allows the BCP's row in the 3D window's BCPs Table to be made visible and selected.
AIMStudio: Added an "RCPs Table" and a "CCPs Table" table for each 3D window, which are accessible from the "RCPs" menu and "CCPs" menu of the main window toolbar or the 3D window's context menu. RCPs Tables and CCPs Tables are similar to BCPs Tables.
AIMStudio: From the "AIMStudio Preferences" dialog, ("File->Preferences"), added ability to explicitly define sphere radii for all named sizes ("Small", "Medium", "Large", etc.) of all appropropriate object types (nuclei, BCPs, RCPs, etc.). Similarly, line and path widths (for both raster and cylinder segment drawing) can now be explicitly defined for all named sizes ("Thin", "Medium", "Thick", etc.) of all appropriate object types (Bond Paths, RCP-to-BCP paths, IAS Paths, etc.). Point sizes can also be explictly defined in a similar manner.
AIMStudio: Added ability to "Cloak" (which currently means hide) invididual objects in a 3D window by right-clicking on the associated sphere and selecting the "Cloak ..." menu item from the context menu. Cloaking an atom will hide the atom's nuclear sphere and any associated name or property text being displayed for the atom. Similarly, cloaking a BCP, RCP, CCP, NNACP or GHost will hide the corresponding sphere and any associated name or property text being displayed with the object. Cloaking a BCP will also cloak its bond paths and IAS EV paths. Cloaking an RCP will also cloak its corresponding RCP-to-BCP paths. All cloaked objects can be decloaked via the "View->Decloak All" menu item.
AIMStudio: Added a "File->Page Setup ..." menu item for setting page margins, orientation (Portrait or Landscape) and other page properties for printing 3D window images.
AIMStudio: Added a "Page Setup ..." menu item for setting page margins, orientation (Portrait or Landscape) and other page properties for printing from an AIMStudio Text Viewer.
AIMStudio: Added ability to display using "Perspective" in 3D windows, meaning object sizes and the distance between them decrease with increasing distance from the viewer. Perspective viewing is accessible via the "View->Perspective" menu.
AIMStudio: Added option (in the "AIMStudio Preferences" dialog) to NOT disable currently inapplicable menu items of the main window and 3D window context menus.
AIMStudio: As with other lines and paths, draw Cartesian axes and IAS EV paths using cylinders (instead of raster lines) when "View->Use Cylinder Segments" is checked.
AIMStudio: When a NNACP is right-clicked, allow the adjustment of both NNACP critical point property text and NNA atomic property and name text.
AIMStudio: Speed up setting of menu item enabled states.
AIMStudio: Make sure NNA atoms are handled everywhere consistently with regular atoms.

AIMAll (Version 10.03.25)

AIMStudio: Draw Interatomic Surface Eigenvector (IAS EV) paths as dashed when they terminate at a BCP with a density below the "Weak CP Threshold". Don't draw IAS EV paths that terminate at a BCP with a density below the "Non CP Threshold". This behavior was already implemented for all of the other types of GradRho paths.
AIMStudio: Disable the "Mesh Simplification" and "Map Function" controls in the "IsoSurface Options" dialog. These items correspond to functionality that is not yet available.
AIMStudio: Fixed issue where the AIM Object toolbars could be apparently lost, and don't allow saving of or restoring of toolbar states in which one or more toolbars is floating.
AIMStudio: Fixed issue with "Use Cylinder Segments" causing scene corruption on some graphics systems. Be smarter about drawing objects to prevent cumulative roundoff errors from spoiling the Model-View matrix on some graphics systems.
All: Correct the email address given when prompting that an AIMAll Professional license is needed for a given action.

AIMAll (Version 10.03.19)

AIMQB: Added a check on the formatting of the 2nd line of AIM traditional wavefunctions. At least one ab initio package writes improperly formatted 2nd lines of AIM traditional wavefunctions when the number of primitives is 4 digits.
AIMQB: Cleaned up appearance and content of various warning and error messages.
AIMExt: For use with AIMStudio, added ability to calculate function values at an arbitrary set of points listed in a file.
AIMExt: For use with AIMStudio, added ability to calculate which atom each point belongs to for an arbitrary set of points listed in a file.
AIMExt: Modest performance gain when determining CP connectivity in large systems with rings, by being smarter about the order in which RCPs are searched when searching for possible RCP-to-BCP connectivities.
AIMExt: Updated the interactive help and cleaned up the interactive interface some more.
AIMInt: Fixed potential divide-by-zero issues when evaluating Incomplete Gamma Function related integrals for high m values when using continued fractions. These integrals are needed for Vee(A,Mol) integrals, which are calculated semi-analytically. Change does not affect results but is important for later portability.
AIMInt: When writing out interatomic surface data, bond path data, etc. to .iasviz visualization files, be consistent with the .mgpviz files and terminate the bond paths at their NACPs and not artificially at the nuclei. Change is not visually noticeable except perhaps for some hydrogens.
AIMStudio: Added "Very Large" display option for nuclear, BCP, RCP, CCP, NNACP and Ghost spheres. Added a "Very Thick" display option for Bond Paths, Ring Paths, IAS EV Paths and Cartesian Axes.
AIMStudio: Added a "Calculate Atomic Partitioning of IsoSurfaces" option to the "IsoSurface Options" dialog. Atomic partitioning of isosurfaces can be time-consuming.
AIMStudio: When atomic partitioning data for an isosurface is present, display options for the atomic pieces are available off of the "IsoSurfaces->Atoms" menu.
AIMStudio: Added a "Number of Processors" option to the "IsoSurface Options" dialog.
AIMStudio: Added a "Print Preview" option to the File menu.
AIMStudio: Split the AIM Object toolbar into two smaller, separately movable toolbars, which is useful for horizontal toolbar orientations (the default) on systems with low screen resolutions.
AIMStudio: For the Text Viewer, added ability to customize the Background Color, Font and Text Color. Also added "Find Previous (F2)", "Find Next (F3)" and "Allow Text Wrapping" options. All of these items are accessible on the Text Viewer's context menu, which is accessible by right-clicking in the Text Viewer.
AIMStudio: Turn off mouse-tracking in visualization windows unless needed (e.g., when a display Mode for an Atom property is set to "Mouse Near"). This may noticably improve performance of AIMStudio on some systems.
AIMStudio: Added a "Use Cylinder Segments for Lines and Paths" option to the "Save Picture Options" and "Print Picture Options" dialogs.
AIMStudio: When printing pictures (or print-previewing pictures), do a better job of setting the page margins and start with a good Resolution Factor (instead of just 1.0).
AIMStudio: Improve the appearance of the AIM Object toolbar buttons by making sure the menu indicator doesn't interfere with the text on the toolbuttons.
AIMStudio: Increase the radii of Small and Medium nuclear spheres and decrease the radius of Large non-nuclear spheres (BCPs, RCPs, etc.) since the Very Large option is now available.
AIMStudio: When drawing dashed lines or paths, increase the spacing between segments somewhat.
AIMStudio: In the various progess dialogs and message boxes that appear when calculating IsoSurfaces, be more descriptive about what is actually being calculated.
AIMStudio: Fixed issue with "Failure reading atomic calculation info" when a .sumviz file is opened and one or more atoms was calculated using "Super High" Outer Angular Quadrature (OAQ).

AIMAll (Version 10.03.01)

AIMQB: Added an "IAS Mesh" option for the "Proaim" Basin Integration Method. This option controls the target spacing between adjacent IAS paths (the maximum allowable spacing is 10 percent larger than the target spacing). The default IAS Mesh is "Fine", which is usually quite sufficient. In conjunction with large Basin Quadratures, "Very Fine" or "Super Fine" IAS Meshes may sometimes be useful for very accurate atomic integrations. On the AIMQB dialog, the IAS Mesh control is a combobox shown to the right of the Basin Integration Method combobox when "Proaim" is selected. Command-line usage is: -iasmesh=sparse/medium/fine/veryfine/superfine. Naturally, calculation time increases with the fineness of the IAS Mesh.
AIMQB: Added a "Super High" Outer Angular Basin Quadrature option. On the AIMQB dialog this option is available in the "Outer Ang" Basin Quadrature combobox. Command-line usage is: -boaq=superhigh
AIMQB and AIMInt: Added ability to calculate real Spherical Harmonic Moments Q[l,|m|,?] of atomic electronic charge distributions. The default behavior is to calculate all moments from l = 0 up to an l value of 5, i.e., -shm_lmax=5 is the default. The maximum l value to calculate real Spherical Harmonic Moments for can be specified on the AIMQB command-line as: -shm_lmax=-1/0/1/2/... Specifying a maximum l value of -1 will result in no SHM's being calculated. The real Spherical Harmonic Moment values are written to the atomic .int files following the Cartesian moments section.
AIMQB: Issue a warning message (with a "Do not tell me again" option) when "Low" or "Medium" Outer Angular Basin Integration Quadrature is specified.
AIMQB: Issue a warning message (with a "Do not tell me again" option) when "Sky High" or "Super High" Outer Angular Basin Integration quadrature is specified for all atoms.
AIMQB: Issue a warning message (with a "Do not tell me again" option) when one of the Lebedev grids is specified for the Outer Angular Basin Integration quadrature.
AIMQB: Issue a warning message (with a "Do not tell me again" option) when "Very Fine IAS Mesh" or "Super Fine IAS Mesh" is specified for all atoms.
AIMInt: Introduce a very slight rotation of Phi integration grids to eliminate the possibility of integration rays exactly intersecting an edge of an IAS triangle (such intersections can be problematic) in certain symmetric cases and certain Phi quadratures.
AIMInt: Dynamically handle the specified maximum separation of adjacent IAS paths (i.e., the fineness of the IAS mesh), Real option 5, including dynamically setting of the maximum number of inserted IAS paths unless this quantity is specifically set (via Integer option 5).
AIMInt: Dynamically handle the specified maximum number of steps per IAS Path, Integer option 2 (i.e., the basic step size to use along the IAS paths).
AIMStudio: Disable all menus or menu items off of the main menu bar or main toolbar that are not currently applicable to any 3D Window. Disable all menus or menu items off of a 3D Window context menu that are not currently applicable to that 3D Window.
AIMStudio: Remove the previous limit (of 20) on the maximum number of IASs to allow per 3D window.
AIMStudio: Remove the previous limit (of 20) on the maximum number of Contour Maps to allow per 3D window.
AIMStudio: Remove the previous limit (of 20) on the maximum number of Relief Maps to allow per 3D window.
AIMStudio: Remove the previous limit (of 20) on the maximum number of IsoSurfaces to allow per 3D window.
AIMStudio: Remove the previous limit (of 20) on the maximum number of Basin Path Sets to allow per 3D window.
AIMStudio: Make "Use Object Anti-Aliasing" checked by default.
AIMStudio: Enable the first 3 context menu items ("Copy Coordinates of ...", "Copy Property of ..." and "Text Placement for ...") for Ghosts.
AIMStudio: Provide an initial wavefunction and change default for "Calculate Exact Normals" to checked (true) if possible in the "Isosurface Options" dialog.
AIMStudio: In the "New 2D Grid" dialog, the "New 3D Grid" dialog and the "New Atomic Basin Paths" dialogs, do not reset the "Retain Settings" checkbox when "Default Settings" are loaded.
AIMStudio: For consistency, make sure the order of the AIM Object menus on the 3D Window context menus matches the order on the AIM Object buttons on the main toolbar.
AIMStudio: When the atomic property being shown is the virial-based total atomic energy E(A), add a note to the legend indicating that the sum over all atoms of the virial-based total atomic energy E(A) does not equal the total molecular energy E(Mol) unless the molecular virial theorem is satisfied.

AIMAll (Version 10.02.09)

Added more AIMAll Professional licensing options.
AIMQB and AIMStudio: Roll back to Qt-4.5.2. The previous version of AIMAll (10.02.03) was built with the latest version of Qt (4.6.1), which was a mistake since it contains a couple of significant OpenGL-related and other display bugs.
AIMInt: Improved performance somewhat of Vee(A,A), Vee(A,A') and Vee(A,B) calculations. But these calculations are still so expensive as to be impractical except for single-determinantal wavefunctions of small molecules. Need to implement multipole expansion methods to evaluate these terms more efficiently.
AIMInt: Added some OpenMP parallelization to Vee(A,A), Vee(A,A') and Vee(A,B) calculations.
AIMExt: Fixed minor issue (unnoticeable in AIMStudio) with writing out Bond Paths and other paths for visualization whereby the first point along the path was not written and the last point was sometimes written twice.
AIMStudio: Fixed issue with not being able to open .inp files in a text viewer.
AIMStudio: When the Atom Property to be shown is atomic coordinates XYZ(A), always show the coordinate values (for the specified atoms), even if "Atoms->Properties->Vector->Show Arrows" is checked or "Atoms->Properties->Text->Show Vector Property Values" is not checked.

AIMAll (Version 10.02.03)

AIMQB: Check for presence of aimall-serialnumber.txt on each launch of AIMQB (instead of only the first launch). If the file is absent (due to the user deleting it), then (re)write it if possible. But, note that the AIMAll serial number can always be obtained from a command prompt as follows: c:\aimall\aimqb -showserial
AIMExt: Add option (15) to generate 1D grid visualization files (.g1dviz files), i.e., function values along a specified line.
AIMExt: Improved readability of interface for interactive command-line mode.
AIMExt: Added ability to separately locate and characterize critical points for the functions Ven(r) and Vrep(r) = V(r) - Ven(r), i.e., the electron-nuclear attractive contribution to the virial field and the repulsive contribution to the virial field. Also, can generate 1D, 2D and 3D grid data for these functions.
AIMExt: Added ability to generate grid data for the functions DelSq(Ven(r)), DelSq(Vrep(r), DelSq(G(r)) and DelSq(K(r)). Critical point search and characterization for these functions has not yet been implemented.
AIMExt: Added Ven(r), Vrep(r), DelSq(V)(r), DelSq(Ven(r)), DelSq(Vrep(r), DelSq(G(r)) and DelSq(K(r)) to the list of properties calculated at critical points and printed to output.
AIMExt: Only display and allow "AIMInt Input" option (10) when the primary function being analyzed is the electron density.
AIMExt: Changed timing message on job completion to be more descriptive and include the number of processors used.
AIMExt: Write out the original Hessians (in addition to the eigenvalues and eigenvectors as before) of any primary function being analyzed (instead of just the electron density) to the .crt file.
AIMExt: Write out missing V(r) to the .crt file when function being analyzed is G, the Lagrangian kinetic energy density.
AIMExt and AIMInt: Worked around Intel OpenMP issue with reporting the following on systems with a non-English language version of Windows: "OMP: Warning #2: Cannot open message catalog "LanguageID\libiomp5ui.dll ...".
AIMInt: Changed timing message on job completion to include the number of processors used.
AIMInt: Significantly improve efficiency of Vee(A) and -<Psi|Grad1V|Psi>(A) calculations.
AIMInt: Added OpenMP parallelization to some of the intensive parts of Vee(A) and -<Psi|Grad1V|Psi>(A) calculations.
AIMInt: Added OpenMP parallelization to atomic overlap matrix accumulation.
AIMInt: Don't include integration weights in thresholding procedure during atomic overlap matrix accumulation.
AIMInt: Fixed unlikely but possible crash-resulting race condition (related to the capture sphere radii file, the .cap file) when running multiple atoms at a time using the Promega method.
AIMSum: Added "Number of Processors" (NProc) column to the Atomic Calculation Information section of the .sum and .sumviz files.
AIMSum: Added the following statement to the end of the Atomic Calculation Information section of the .sum and .sumviz files: "Note: Total wall clock time is less than Total of atomic times if more than one atom was calculated at a time"
AIMStudio: Added ability to display Ven(r), Vrep(r), DelSq(V(r)), DelSq(Ven(r)), DelSq(Vrep(r), DelSq(G(r)) and DelSq(K(r)) values at BCPs, RCPs, CCPs and NNACPs.
AIMStudio: Added ability to "Retain Settings" for the "New 2D Grid", "New 3D Grid" and "New Atomic Basin Paths" dialogs.
AIMStudio: Added ability to "Load Default Settings" for the "New 2D Grid", "New 3D Grid" and "New Atomic Basin Paths" dialogs.
AIMStudio: Be smarter about setting the initial Wavefunction File each time "New 2D Grid", "New 3D Grid" and "New Atomic Basin Paths" dialogs are launched.
AIMStudio: Added ability to open AIMInt Input files (*.inp) in a text viewer (in addition to the .sum, .mgp and .int files available previously).
AIMStudio: Be smarter about setting the initial directory when selecting file(s) to open in the current window.
AIMStudio: Be smarter about setting the initial file path of the File Save dialog when saving picture files.

AIMAll (Version 10.01.14)

AIMQB: Added support for using multiple processors for calculating multiple atoms at a time, i.e., running multiple instances of AIMInt simultaneously. On the AIMQB dialog, the control is an "Atoms at a Time" input field. The command-line option is "-naat=..." (e.g., -naat=2). The number of atoms to calculate at a time must be less than or equal to the specified number of processors to use. If the number of atoms at a time is less than the number of processors to use, then the number of processors to use per atom is (number of processors) / (number of atoms at a time). For example, for 4 processors and 2 atoms at a time the number of processors used per atom will be 2.
AIMQB: Added check of number of processors requested versus number of logical processors available.

AIMAll (Version 10.01.03)

AIMExt: Fixed 4th-derivative bug introduced a couple of weeks ago in Version 09.12.20 as a side effect of code parallelization. Bug did not affect results from typical usage of AIMExt.
AIMExt and AIMStudio: Per user request, added ability to generate and display 2D or 3D grids of the Laplacian of the Virial Field.
AIMStudio: Fixed reading of .sumviz files which contain data for completely non-bonded atoms.

AIMAll (Version 09.12.20)

AIMQB: Using Intel OpenMP (OpenMP with Intel extensions), added parallel (SMP) support for running AIMExt and AIMInt jobs using multiple processors/cores. The number n of processors/cores to use (default is 1) for each AIMExt and AIMInt job can be specified at the bottom right of the AIMQB dialog or by using the command-line option -nproc=n (e.g., -nproc=2). This functionality is available for AIMAll Professional using any sized wavefunction. For AIMAll Standard, this functionality (like visualization functionality) is only available for small sized wavefunctions (10 atoms or less and 200 primitives or less). Note that the percentage reduction in job time with increasing number of processors is dependent on many factors, including the wavefunction size and type, the job type and the machine configuration. Note that most Intel OpenMP environment variables are respected (OMP_NUM_THREADS is a notable exception), and so users knowledgable about Intel OpenMP may attempt to boost parallel performance by using these variables (e.g, KMP_AFFINITY).
AIMQB: Added check on the atom names in the wavefunction file (.wfn or .wfx) to make sure they are all unique within the name space of the wavefunction. If they are not all unique, issue an appropriate error message and abort. This is relevant for some Turbomole .wfn files, which will have to be hand edited to make the atom names unique (e.g., by appending the atom number to the atom symbol).
AIMQB: Print a "...please wait" message to the console window before checking the normalization of traditional AIM wavefunction files(.wfn), since this can take several seconds for large wavefunctions.
AIMExt: Using Intel OpenMP (OpenMP with Intel extensions), added parallel (SMP) support for use on systems with multiple processors/cores. The number n of processors/cores to use (default is 1) can be specified using the command-line option -nproc=n (e.g., -nproc=2). When AIMExt is driven by AIMQB, the -nproc=n command-line argument is passed automatically by AIMQB. Note that the percentage reduction in job time with increasing number of processors is dependent on many factors, including the wavefunction size and type, the job type and the machine configuration. Note that most Intel OpenMP environment variables are respected (OMP_NUM_THREADS is a notable exception), and so users knowledgable about Intel OpenMP may attempt to boost parallel performance by using these variables (e.g, KMP_AFFINITY).
AIMExt, AIMInt and AIMSum: Reported timings are now elapsed user time instead of "CPU Time" (which is useless for multiprocessor jobs).
AIMExt and AIMInt: Fixed issue with some higher derivative calculations involving G functions.
AIMInt: Using Intel OpenMP (OpenMP with Intel extensions), added parallel (SMP) support for use of multiple processors/cores. Input file Integer option input for specifying the number of processors/cores to use is "48 n" (without the quotes, e.g., 48 3). When AIMInt is driven by AIMQB, the Integer option input is set automatically by AIMQB. AIMInt also accepts the command-line option -nproc=n (e.g., -nproc=2), which takes precedence over the input file option. Almost all expensive parts of AIMInt calculations have been parallelized. Notably, Vee(A), Vee(A,A), Vee(A,B) and -<Psi|Grad1V|Psi>(A) (i.e., explicitly calculated atomic Ehrenfest forces) calculations are not yet parallelized. Note that the percentage reduction in job time with increasing number of processors is dependent on many factors, including the wavefunction size and type, the job type and the machine configuration. Note that most Intel OpenMP environment variables are respected (OMP_NUM_THREADS is a notable exception), and so users knowledgable about Intel OpenMP may attempt to boost parallel performance by using these variables (e.g, KMP_AFFINITY).
AIMInt: Fixed case-dependent atom name issue when reading in interatomic surface (.iasviz) files for reuse (Integer option 11 3).
AIMInt: Don't discard any insignificant primitives outside of the Beta sphere of atom A that are significant within the Beta sphere of atom A. This has no effect on calculated atomic properties, but is important when calculating and writing bond path visualization data for .iasviz files.
AIMSum: Only write out the "Interatomic Surface Contributions to Atomic Surface-Integrated Ehrenfest Forces" and "Interatomic Surface Contributions to Atomic Surface Electronic Virial Energies" data to the .sum and .sumviz files when interatomic surface property data is present for all atoms and the full molecular graph has been calculated.
AIMStudio: Added a "Number of Processors" control to the "New 2D Grid", "New 3D Grid" and "New Atomic Basin Paths" dialogs. This controls the number of processors/cores used by AIMExt for the calculation of the grid/path data.

AIMAll (Version 09.11.29)

AIMQB: For AIMAll Standard mode, add a "Do not tell me again" checkbox to the "Write Molecular Graph and Other Special GradRho Paths" warning box, i.e., don't be nagware.
AIMStudio: Fixed problem where custom fonts for object types in 3D windows were not properly preserved between AIMStudio sessions.
AIMStudio: Fixed problem with not being able to save or print gray-scale pictures.
AIMStudio: Fixed problem where mouse-based selection of individual objects (nuclear spheres, BCP spheres, etc.) in a 3D window for the purpose of displaying corresponding individual (as opposed to all) object properties (e.g., when "Atoms->Properties->Mode->Selected Atoms" is checked) was broken when one or more selectable object types was made (non-default) semi-transparent, i.e., an alpha channel value less than 255.
AIMStudio: Added ability to display relief maps of 2D grid data.
AIMStudio: Added ability to specify separate colors for IsoSurface Outline and Fill styles and separated the Outline and Fill style options into separate menus for clarity.
AIMStudio: In the "IsoSurface Options" dialog, disable the "OK" button when "Calculate Exact Normals" is checked and an existing wavefunction file has not been specified in the "Parent Wavefunction File" field.
AIMStudio: Improved display of IsoSurfaces when both Outline and Fill styles (other than "No") are specified.
AIMStudio: Improved display of Interatomic Surfaces when both Path and Strip styles (other than "No") are specified.
AIMStudio: Added context menu option to copy the displayed property value for an object (e.g., an Atom property value, a BCP property value, etc.) to the system clipboard when an object is right-clicked on in a 3D window.
AIMStudio: When opening a 2D grid visualization file (*.g2dviz), show a "Maps of 2D Grid Data" tabbed dialog instead of just a "Contour Values" dialog. The new dialog controls the generation of both Contour maps and Relief maps from 2D grid data and has the option to save the settings between AIMStudio instances.
AIMStudio: When saving or printing pictures with a Resolution Factor greater than 1, ensure the margins for the Title and Legend text fields are scaled appropriately.
AIMStudio: Improve display of IAS curves by using the known surface normals for the surface line segments.
AIMStudio: Fixed problem reading .sumviz files when one or more atoms was integrated using a custom "Outer Ang" basin integration quadrature.
AIMStudio: Several minor textual changes to menu items.
AIMStudio: When there is no active window, disable main menu items that correspond to immediate-only actions (non-state-based) and / or are menu items that are always only applicable to the active window.

AIMAll (Version 09.11.08)

AIMInt: Improved calculation performance (decrease computation time) by up to 30% on most CPUs.
All: Allow parentheses in directory path name of wavefunction file.
All: Allow much longer file path length for wavefunction file.
AIMStudio: Added ability to save and quickly load sets of contour values by name in the "Contour Values" dialog. Automatically save the current set Contour values between instances of the "Contour Values" dialog.
AIMStudio: Fixed problem where a custom length for Cartesian axes could not be edited when the Cartesian axes length mode was already custom.

AIMAll (Version 09.10.24)

AIMStudio: When operating in AIMAll Standard mode, don't abort silently when an attempt is made to calculate a New 2D Grid, a New 3D Grid or New Atomic Basin Paths using a wavefunction that exceeds the limits of the AIMAll Standard mode. Push a message box indicating that an AIMAll Professional license is needed to perform the operation.
AIMStudio: Don't fail in the rare case of reading an .mgpviz or .sumviz file that has a CCP that has an extremely long, truncated list of atoms associated with it. The truncation itself is insignificant but will be fixed at a later time.

AIMAll (Version 09.10.21)

AIMInt: Fixed non-default calculation of interatomic surface (IAS) properties involving the stress tensor (IAS virials and IAS Ehrenfest forces), which were broken as a side-effect of an optimization introduced in Beta Version 09.08.15.
AIMInt: Improved the accuracy of IAS property calculations for complex, "knotty" IASs.
AIMStudio: Fixed potential problem with display of IASs, whereby inward (instead of outward) normal vectors were being used for some IAS triangles.

AIMAll (Version 09.10.17)

AIMStudio: In the main File Open dialogs, allow multiple VIZ files (*.*viz) to be selected for opening in New Windows or in the Current Window.
AIMStudio: When opening multiple VIZ files in the Current Window simultaneously, only add the first one to the "Recently Opened" list.
AIMStudio: Improved behavior of Window tiling.
AIMStudio: Improved drawing of dashed and dotted curves/paths.
AIMStudio: Reset window numbering to start at 1 when all windows are closed.
AIMStudio: Clear the statusbar at the bottom of the AIMStudio main window after a window context menu is dismissed to prevent residual menu item help messages from appearing on the statusbar.
AIMStudio: When saving pictures with a resolution factor greater than 1, scale the raster items (fonts, lines, points) accordingly if autoscaling for the items is off.

AIMAll (Version 09.10.02)

AIMQB: Fixed issue with writing incorrect Molecular Orbital Spin Type data to .wfx file when converting a Restricted-Open SCF .fchk file.
AIMExt: Speed up calculation of Rho and DelSqRho grids by avoiding unnecessary gradient calculations.
AIMExt: Fixed rare case of writing invalid BCP-to-RCP path data to .mgpviz and .sumviz files when the data for a path data is completely absent because of a failure to connect the BCP to the RCP.
AIMExt: Allow starting on nuclear-centered circles in a specified plane (instead of just on nuclear-centered spheres) when calculating GradRho Basin Path visualization files (.basviz files).
AIMExt: Accept optional [-input ...] command-line arguments after the [wfxfile | wfnfile] arguments to make automatic (i.e., non-interactive) running of AIMExt easier.
AIMExt: Give more feedback about what AIMExt is doing when calculating grid files.
AIMExt: Allow multiple instances of AIMExt to simultaneously act on the same .wfn or .wfx file without crashing. This is useful for doing multiple grid calculations simultaneously, for example.
AIMSum: Clarified description of the quantities D2(A,A') and D2(A,Mol) in .sum and .sumviz files.
AIMStudio: Enabled access (via Help menu) to new AIMAll manual.
AIMStudio: Added a text file viewer (accessible from the File menu) to allow easy read-only viewing and searching of AIMAll text output files, such as .sum files.
AIMStudio: Added optional anti-aliasing methods (accessible via the View menu) to improve smoothness of drawn objects such as curves.
AIMStudio: Added dialog to setup and generate new atomic Basin path files (.basviz files) without having to launch and interact with AIMExt explicitly.
AIMStudio: Added dialog to setup and generate new 2D grid files (.g2dviz) without having to launch and interact with AIMExt explicitly.
AIMStudio: Added dialog to setup and generate new 3D grid files (.g3dviz) without having to launch and interact with AIMExt explicitly.
AIMStudio: Added ability to display IsoSurfaces in terms of points (dots actually) of various sizes.
AIMStudio: Reverse mapping between mouse wheel rotations and zooming in and out.
AIMStudio: Fixed minor issue with the way numbers were displayed in the legend.
AIMStudio: Don't autoscale Title and Legend text.
AIMStudio: Added necessary plugins to distribution so that jpeg and tiff image files can be written.
AIMStudio: Make sure dragging and dropping files onto AIMStudio program icon works properly, i.e., launches AIMStudio and opens the files in AIMStudio.
AIMStudio: Make sure that opening an AIMAll result file from Windows opens it in the running instance of AIMStudio if there is one.
AIMStudio: Get rid of Edit and Tools menus until they are needed.
AIMStudio: Clarify status bar description of the atom properties D2(A,A') and D2(A,Mol).
AIMStudio: Allow a "Recent File" to be added to the current window if the Shift key is pressed while the recent file menu item is selected.
AIMStudio: Changed wording from "Snapshot" to "Picture" everywhere.
AIMStudio: Speed up pre-processing of 3D grid files.
AIMStudio: When loading new Isosurfaces, Contours, Interatomic Surfaces and Basin Paths, make sure that they are initiallly set to be enabled (i.e., shown).
AIMStudio: Add option (on the View menu) to Autoscale line widths and point sizes according to the level of zoom. This option is on by default.
AIMStudio: Added a "Reset Orientation and Position" action to the View menu. This will reset the orientation and position of the molecule in the window(s) to the state after the primary visualization file being viewed in the window was first opened.
AIMStudio: Added object-specific "Text Placement for ..." menu tree to the context menu of windows. This allows name and / or property text to be placed specially for each Atom, for example, to improve appearance and visibility in some cases.
AIMStudio: Added a View menu tree and Object menu trees (Atoms, BCPs, etc.) to the context menus of windows. Settings changed via a window context menu will only apply to that window, whereas settings changed via the main View and Object menus apply to ALL windows.
AIMStudio: Added an "Ignore Changes to Global Settings" item to the context menus of windows. When this item is checked for a window, changes to global settings via the main menus will not apply to that window.
AIMStudio: Added an "Average Common Vertex Normals" checkbox to the "IsoSurface Options" dialog. Using this options results in a smoother appearance for IsoSurfaces.
AIMStudio: Added a "Calculate Exact Normals" checkbox to the "IsoSurface Options" dialog. Using this options results in a very smooth appearance for IsoSurfaces.
AIMStudio: When saving picture files or printing pictures with a resolution factor greater than 1, make sure to scale the Title and Legend fonts accordingly.
AIMStudio: When saving a picture file, start with the last directory saved to for the corresponding window.
AIMStudio: Fixed a few memory leaks when windows are closed, i.e., make sure all model items associated with the window are deleted.
AIMStudio: Changed the default coloring for interatomic surfaces, basin paths and vectors to be non-transparent.
AIMStudio: Get rid of all "Alt+..." keyboard shortcuts for menu access.
AIMStudio: Color dialogs fixed so that current Alpha Channel value (used for transparency) is preserved when user changes RGB values by clicking on a color square.
AIMStudio: Fixed corruption when bond contributions to atomic properties are being shown and a specific "Atom B" is specified (as opposed to "All Bonded").
AIMStudio: Changed wording on menus such as "Interatomic Surfaces to Enable" to "Interatomic Surfaces to Show"
AIMStudio: Corrected status bar tip of some Feynman Force related atomic properties that incorrectly referred to atom B instead of atom A.
AIMStudio: Changed default color of IAS EV Paths and RCP Attractor Paths.
AIMStudio: For atomic Volume related properties, make sure the electron density isosurface value is included in the property symbol.
AIMStudio: For non-centered name and property text, increase the text offset from the parent object's sphere by 50%.
AIMStudio: Color dialogs fixed so that current Alpha Channel value (used for transparency) is preserved when user changes RGB values by clicking on a color square.
AIMStudio: Add various display options for Cartesian axes.
AIMStudio: Added ability to save named AIMStudio display settings and load AIMStudio display settings via the "View->Load Settings" and "View->Save Settings" menus. For example, one might want to quickly load display settings for saving a picture file or printing.
AIMStudio: Added ability to edit element colors, via the "Atoms->Color->Element Colors..." menu item.
AIMStudio: Added ability to draw curves/paths using cylinder segments instead of raster line segments, via the "View->Use Cylinder Segments" menu item.
This often looks better and, depending on the graphics hardware, may be necessary to get proper curve width scaling when saving images with resolution factors greater than 1.
AIMStudio: Make sure status tips for window context menu items (instead of just main window menu items) appear on the main window status bar.
AIMStudio: When saving picture files or printing pictures with a resolution factor greater than 1, make sure to scale any raster line widths and point sizes accordingly.
AIMStudio: Make the default "Weak CP Threshold" 0.025 instead of 0.05.
AIMStudio: Increase the medium and thick line widths.
AIMStudio: Decrease the medium and large sphere radii.
AIMStudio; Automatically save and restore the position of the AIM Object toolbar in the AIMStudio mainwindow.
AIMStudio: Draw GradRho paths which terminate at CPs with a density below the Weak CP threshold as dashed instead of dotted.
AIMStudio; Changed behavior of "View->Tile Vertically" and "Window->Tile Horizontally" to only tile non-minimized windows ("Window->Tile" already had this behavior).
AIMStudio: Added a "Window->Restore All" menu item, which restores any minimized or maximized windows to normal.

AIMAll (Beta Version 09.08.26)

AIMExt: Fix rare problem (observed in some cases with unbalanced basis sets and hydrogens bonded to an electronegative atom) of misidentifying a hydrogen NACP as an NNACP because the NACP is so far removed from the hydrogen nucleus.
AIMStudio: When loading new Isosurfaces, Contours and Interatomic Surfaces, make sure that they are initiallly set to be enabled (i.e., shown).
AIMStudio: Add an "Alignment" dialog (accessible via the main View menu or the individual window menus) in order to allow some precise alignments of the molecule in the window. Also, make sure molecule axes are initially aligned with the screen axes when a *.*viz file is loaded.
AIMStudio: Add some missing Material Lighting properties to the Lighting dialog.
AIMStudio: Like other AIMStudio display settings, preserve Lighting settings (when Lighting changes are made for all windows (global) via the View menu) between AIMStudio launches.
AIMStudio: Make sure all global Legend display settings are preserved.
AIMStudio: Remove the confusing keyboard shortcut for exiting AIMStudio.
AIMStudio: Tweak the layout of the AIM Objects Tool Bar a bit and make sure all tool buttons give tool tips and status bar tips.
AIMStudio: Make the default "Non CP Threshold" zero instead of 0.01.
AIMStudio: Double the Zoom sensitivity with respect to the scroll wheel and with respect to moving the mouse with Shift + Right-Click.
AIMStudio: Show a progress dialog when building Isosurfaces.

AIMAll (Beta Version 09.08.15)

Added AIMStudio to the AIMAll package. AIMStudio is a 3D visualization program that is used in conjunction with the newly introduced visualization data files (*.mgpviz, *.sumviz, *.iasviz, *.g2dviz, *.g3dviz and *.basviz) created by the other AIMAll programs as of version 09.08.15.
Introduced a distinction between an AIMAll Professional operating mode and an AIMAll Standard operating mode. AIMAll Professional requires the presence of an aimallpro.lic file, a single-machine, commercial license that enables all computational functionality and all visualization-related functionality for any sized molecular wavefunction data. AIMAll Standard is free and enables all computational related functionality for any sized molecular wavefunction data but only enables visualization-related functionality (creation of visualization data files by AIMQB, AIMExt, AIMInt and AIMSum and display of visualization data by AIMStudio) for molecular wavefunction data containing 10 or fewer atoms and 200 or fewer primitives.
AIMQB: Added a "Write Molecular Graph and Other Special GradRho Paths" control (-wsp=true/false from a command line), which produces a *.mgpviz file that can be read by AIMStudio.
AIMQB: Added a "Write Interatomic Surfaces" control (-iaswrite=true/false from a command prompt), which produces a, *.iasviz file for each atom calculated. These *.iasviz files can be read by AIMStudio.
AIMQB: Removed the "Delete Atomic Files When Finished" control from the AIMQB dialog but keep the corresponding command line option (-daf=true/false).
AIMQB: Rename the -surfprops=true/false command-line option to -iasprops=true/false.
AIMQB: Fixed problem converting fchk files to wfx files when an fchk file contains non-default Cartesian G functions (as opposed to the default Pure/Spherical functions).
AIMExt: Added ability to write a *.mgpviz file, which contains all of the data in the *.mgp file plus molecular graph and other special GradRho path data. These *.mgpviz files can be loaded by AIMStudio to visualize the molecular graph and other special GradRho paths as well as critical point properties.
AIMExt: Added ability to write 2D grid files (*.g2dviz) for the active function (Rho, DelSqRho, etc.). These *.g2dviz files can be read by AIMStudio to create Contour curves.
AIMExt: Added ability to write 3D grid files (*.g3dviz) for the active function (Rho, DelSqRho, etc.). These *.g3dviz files can be read by AIMStudio to create Isosurfaces.
AIMExt: Added ability to write 3D basin path files (*.basviz) when the active function is the electron density (Rho). These *.basviz files can be read by AIMStudio to visualize atomic basins in terms of a set of GradRho paths that terminate at the nuclear attractor.
AIMInt: Added ability write interatomic surface files (*.iasviz) when the default "Proaim" algorithm is used. These *.iasviz files can be loaded by AIMStudio to visualize interatomic surfaces as well corresponding atomic integration ray data.
AIMInt: Clarify definition of "0th order" and "1st order" integration rays in the .int files.
AIMInt: Impose a minimum separation condition (in addition to the more important max separation condition) of max/4 on adjacent interatomic surface paths. For efficiency, appearance and to reduce already rare possibility of "sliver misses" in determination of ray / surface-triangle intersections.
AIMSum: Added ability to write a *.sumviz file, which contains all of the data in the *.sum file plus molecular graph and other special GradRho path data. These *.sumviz files can be loaded by AIMStudio to visualize the molecular graph and other special GradRho paths as well as critical point properties and atomic properties.
AIMSum: When magnetic response properties are available, write out the off-diagonal components of the atomic shielding tensor contributions, instead of just the diagonal components.
AIMSum and AIMExt: Fix truncated description of "-DivStress" in mgp and sum files.

AIMAll (Version 09.04.23)

AIMSum: Fix minor bug introduced in 09.04.12 that prevented printing of Feynman force data to sum file when Ehrenfest force data was also present.
AIMSum: Fix minor bug where the "one-way ring sum" of surface integrated Ehrenfest forces was printed to sum file for rings when not all atoms had IAS surface properties calculated.
AIMSum: For clarification, add a "Total B Corrected ..." line to the end of each of the Fn(A,B) and Fen(A,B) data subsections.
AIMSum: A few other minor notational and descriptive changes to sum file.
AIMQB: Minor notational and layout change to dialog.

AIMAll (Version 09.04.12)

AIMInt: Shoot for tighter convergence on determination of starting angle for BCP-to-RCP paths to prevent rare possibility of improper bracketing of these paths by normal IAS paths. Issue warning if improper bracketing of BCP-to-RCP paths by other IAS paths is detected.
AIMQB and AIMInt: Add (expensive) option to calculate Ehrenest forces in terms of the atomic average of the electronic gradient of the potential operator in addition to the usual atomic average of minus the divergence of the stress tensor.
AIMExt, AIMInt and AIMSum: Clarify the description of the Ehrenfest force density and atomic Ehrenfest forces.
AIMExt and AIMInt: For each BCP in an AIMInt input file (inp file), give the other atom to which the BCP is connected and propagate this information to the relevant sections of the AIMInt output file (int file), including the interatomic surface integration sections.
AIMExt and AIMSum: For each CP, print the stress tensor eigenvalues and eigenvectors in the mgp file and the sum file.
AIMSum: Add a "Maximum Integration Radius" column to the "Some Atomic Calculation Information" section of the sum file.
AIMQB: Allow multiple spaces between atom numbers entered in the "Atoms to Calculate" input field of the AIMQB dialog when "List, by Numbers" is selected.

AIMAll (Version 09.02.01)

AIMInt: More improvements to the default "Proaim" algorithm, making it cleaner, smarter, more systematic and more robust, i.e., fewer "problem atoms". For example, the dma.wfx file in the test folder no longer has any "problem atoms" (thus a new "Example 3" is given in the README file).
AIMExt, AIMInt and AIMSum: Default executables compiled to use the Intel SSE2 instruction set (basically, the Pentium 4 instruction set). Most Intel and AMD processors made since 2003/2004 or so support SSE2. Slower versions of aimext.exe, aimint.exe and aimsum.exe which use only the basic pentium instruction set are provided in the genericia32 folder. These executables should be copied into the main AIMAll folder for users with processors that do not support SSE2, such as the Pentium III and earlier.
AIMInt: Eliminated file and memory storage bottlenecks when atomic surface properties are calculated, by calculating them on the fly.
AIMQB: Fixed parsing of "-atoms=..." command-line argument.
AIMExt: Added ability to calculate electron density and derivatives in terms of the primitive density matrix instead of MOs, to improve peformance for some post-HF wavefunctions. This capability was already present in AIMInt.
AIMExt: Fixed rare crash problem related to pre-screening RCPs when determining BCP-to-RCP connectivity.
AIMInt and AIMExt: Improved vectorization in hot spots, to improve performance on some processors.
AIMQB: Added "Maximum Integration Radius" control (-mir=... command-line option) to dialog. In some cases, it may be helpful to increase the value from the default of 10.0 au. (to say 11.0 or 12.0 a.u.) for very diffuse or extended electron density distributions, such as in some anions and excited states.
AIMQB: Cleaned up command-line usage statement.
AIMQB: Accept fchk file arguments with or without a file extension being specified. Similarly for wfn and wfx files.
AIMSum and AIMInt: Clarified total electron counts and electron-pair counts given near the top of the sum and int files.
AIMSum: Changed description of "Time" field in the "Some Atomic Calculation Information" section of the sum file.
AIMSum: Indicate the "Order" of the "Proaim" method in the "Some Atomic Calculation Information" section of the sum file.
AIMExt: Changed cutoff threshold value to 1.0E-15.
AIMExt: Fixed the incorrect statement (10 instead of 20) of the maximum number of NR iterations when user wishes to change this value in interactive mode.
AIMExt and AIMInt: Further improved algorithm for connecting BCPs to RCPs.
AIMExt: Fixed some issues with topological analysis of GIAO current density distributions.
AIMInt: Smarter memory usage.
AIMInt: Added several lines of information about the calculation to int file.
AIMInt: Do not consider MO occupancies in CutOff evaluations when calculating in MO basis. Relevant for post-HF wavefunctions.
AIMInt: Smarter algorithm for deciding whether to use primitive density matrix or MO basis.
AIMInt: Somewhat larger default radial quadrature outside Beta sphere.
AIMExt, AIMInt and AIMSum: Accept wfx file arguments with or without the extension being specified. Similarly for wfn files.

AIMAll (Version 08.11.29)

In AIMInt, fixed bug preventing accurate atomic integrations of Rubidium atoms. There was an invalid entry for atomic number 37, i.e., Rubidium, in the table for the default Beta sphere radial quadrature as a function of atomic number.
In AIMInt, improved algorithm for determining default Beta sphere radial quadrature of all shells, particularly important for some heavy atoms.

AIMAll (Version 08.11.06)

Fixed problem with AIMQB exiting with an "Invalid wfx file" error message when "Create traditional file (*.wfn)" was chosen and "Only Write" was unchecked.
In AIMQB, added a normalization check on "traditional" (.wfn) AIM wavefunctions.

AIMAll (Version 08.10.29)

Added a "%Deloc(B,A)" column to the "Diatomic Electron Pair Contributions and Delocalization Data" section of the sum file.
For each NACP, write out electron density at corresponding nucleus to mgp file and sum file.
For future purposes, ensure consistent angular order of adjacent IAS paths when using them for triangulation of IAS.
Added calculation of atomic Cartesian moments (quintic and lower) of the electronic charge distribution. The data is only written to the int files. These are useful for those wishing to construct molecular electrostatic potentials in terms of atomic multipoles.
Made a few minor notation and descriptive changes to int files and sum files.
Included msvcr71.dll in the installation package.

AIMAll (Version 08.09.20)

Added support for G type basis functions (as in S, P, D, F, G).
Added support for "extended" AIM wavefunction files, which have the extension ".wfx" instead of ".wfn". The primary purpose of these "Extended" files is to allow free-format writing and reading of numerical data, thus allowing higher precision, if desired, for the real numerical wavefunction data and removing the implicit restriction of fixed format files on the range of certain data values. For example, in traditional .wfn files, nuclear coordinates less than or equal to -100.0 are not allowed due to the F12.8 format for nuclear coordinates, the number of nuclei could not exceed 999 due to the I3 format used for nuclear centre references and primitive exponents were limited to E13.7 precision, which is inadequate for some basis sets.
When opening an fchk file in AIMQB, a wfx file or a wfn file can be created, the default being a wfx file.
When opening fchk files in AIMQB, added option to only write the corresponding wfn file or wfx file, i.e, no calculations.
In AIMQB, added option to skip the atomic integration steps of the calculation.
Added support for Lebedev outer angular integration grids for atomic basin integrations. These are at least useful for Vee(A,A) calculations.
Added support for calculation of Vee(A,A) and Vee(A,A'), the intratomic and interatomic contributions to atom A's two-electron interaction energy contribution Vee(A).
Made showing of calculation progress in the console window the default.
Handle wavefunction file names that contain parentheses.
Make the default AIMQB console window size somewhat larger to accomodate seeing all AIMExt output without horizontal scrolling.
When AIMExt is run from AIMQB to create an mgp file and a set of inp files, for efficiency just use the CP coordinates in the old mgp file as guesses, if the file is present, complete and consistent. This can significantly speed up recalculation of "problem atoms".
Change the format of the mgp file created by AIMExt slightly. Make sure (brief) descriptions of all data items are given. Don't add unnecessary whitespace at end of data lines. Increase the written precision of all floating point data items to 1PE17.10, with the exception of coordinates, which are written 1PE21.14 (since they may be reused in subsequent runs from AIMQB) and angles, which are written as F13.8
In AIMInt, increase the written precision of real data to 1PE17.10 in most cases. The Atomic Overlap Matrix is now written in F13.10 format.
In AIMSum, increase the written precision of real data to 1PE17.10 in most cases.
Correct the spelling of "Relationship" in the mgp file created by AIMExt if the Poincare-Hopf Relationship is not satisfied.
Cleaned up the main menu of AIMExt for interactive runs.
When AIMExt is run in auto-mode from AIMQB, don't print out interactive-mode prompting statements to the console window, just report what is being done.
Allow ghost atoms in the wfn or wfx files. Ghost atoms must have a nuclear charge of 0.0 AND must have an atom name beginning with Bq, e.g., Bq13. Ghost atoms are ignored except for magnetic response property calculations, where the atomic contributions to the magnetic shielding of the Ghost atoms' nuclei will be reported. Thus, atomic contributions to NICS values can now be calculated.
In AIMExt, increase the default electron density "noise" value at which to stop an individual CP search to 1.0E-6.
Improved the damping procedure of the NR algorithm used for CP searches in AIMExt, leading to an improvement in efficiency and robustness of CP searches.
When searching for BCP-to-RCP connectivity in AIMExt, improve efficiency by aborting trial gradient paths once the density is below the density value at the RCP.
In AIMInt, use Lebedev angular integration grids by default for integration inside the Beta sphere. Setting Integer option 45 to 0 will force the use of the traditional Phi and Theta integration within the Beta sphere.
Fixed "Extended Capture" option for the "Sculpt" basin integration method.
Removed "Extended Capture" option for the "Promega (1st-Order)" basin integration method.
When Vee(A) and Vee(A,A) and Vee(A,A') are calculated in AIMInt, report the Coulomb and Exchange contributions in the int files both with and without spin-orbital "self-interaction". In the sum file produced by AIMSum, the Coulomb and Exchange contributions are still only reported with spin-orbital self-interaction included.
In AIMSum, correct the description of the -GradE term in the Feynman force section of the sum file to "-GradE = Minus the Gradient of the Total Molecular Energy E with Respect to the Nuclear Coordinates of Atom B..."
In AIMSum, fixed bug in which the wrong values were being printed for the Z component of -GradE terms in the Feynman force section of the sum files.
In AIMQB, fixed bug with writing wrong values for W and -(V-W)/T at the bottom of wfn files. This bug did not affect any results calculated by AIMExt, AIMInt or AIMSum in earlier versions.
For the "Proaim" basin integration algorithm of AIMInt, improved starting procedure for integrating interatomic surface gradient paths, particularly for low density BCPs.
For the "Promega" integration method of AIMInt, include the progress in the calculation of the "Capture Spheres" when writing calculation progress to the console window.
In AIMInt, fixed minor issue in the calculation of "Capture Spheres", which affected the efficiency of their determination.
In AIMInt, increase the number of radial points used for the integration of the inner shell of the Beta sphere, to better handle very heavy atoms.
In AIMQB, increase the number of Phi values used for "Very High" quadrature to 180 to make the progression from "Low" to "Sky High" quadrature more consistent.
In AIMSum, fixed apparently benign bug (allocation of SngVals array sent to DGELSS() routine) in solution of linear equations for the calculation atomic bond contributions to "NULL" molecular properties.
In AIMSum, always calculate and print atomic contributions to W, the nuclear virial of the energy-gradient-based forces on the nuclei, when the energy gradients with respect to nuclear Cartesian coordinates are present in the wavefunction file. Previously, the atomic contributions to W were only printed if Vee(A) was available, which was too restrictive.
In AIMSum, added an "Atomic Calculation Information" section to the sum file.
In AIMSum, write atomic quadrupole data to sum file.
In AIMSum, write atomic radial moments to sum file.
In AIMSum, write atomic radial distortion moments to sum file.
In AIMSum, if the data is available in the int files, write atomic Ehrenfest force data (basin calculated and / or surface calculated) to sum file, including bond contributions.
In AIMSum, if the data is available in the int files, write atomic basin and surface virial energies and possibly the bond contributions to the latter.
In AIMSum, made several descriptive changes and format changes to information previously available in the sum file to hopefully make the results more understandable and generally useful.
In AIMSum, added writing of available intraatomic and interatomic contributions to the Virial-Based and IQA energy sections.
In AIMInt and AIMSum, calculate and print the average number of electron pair contributions D2(A,A), D2(A,Mol) and D2(A,A') = D2(A,Mol) - D2(A,A).
In AIMInt, print more data in the Virial-Based Energy and IQA energy sections.
In AIMSum, calculate the D2(A,Mol) contributions semi-analytically.
In the test folder, correct the W and -(V-W)/T values in those wfn files which contain such data and provide some more wfn files as tests and also provide some wfx files as tests.

AIMAll (Version 08.05.04)

In AIMQB, changed the behavior of the "Atoms to Calculate / List (by numbers)" EditText control to automatically scroll horizontally in order to allow entry of more atoms numbers than will fit in the visible width of the control.
In AIMExt, increase the default minimum electron density at which to abort CP searches from 1.0E-8 to 5.0E-7, to prevent location of spurious critical points in the noisy, low density outer reaches of molecules.
In AIMExt, added a menu option to change the minimum allowed value of the electron density during CP searches.

AIMAll (Version 08.04.21)

Made AIMExt, AIMInt and AIMSum fully dynamic with respect to memory allocation. AIMQB was already fully dynamic. Memory requirements scale as O(N**2). Removed built-in limitations on wavefunction size, i.e., number of nuclei, primitives and MOs.
In AIMExt, fixed bug with calculation of a third derivative component, which made the reported "DivSigma" results at CPs wrong and made the CP search and characterization of non-default fields (i.e., other than the electron density) potentially wrong. For standard usage of AIMQB and / or AIMExt, the only consequence of this bug was that the reported DivSigma values at the Rho CPs were wrong.
In AIMQB, added two "Capture" options for the "Promega (1st-Order)" basin integration method and reduced the number of "Capture" options for the "Sculpt" basin integration method from four to two. The "Extended Capture" option in both cases is faster than the "Basic Capture" option (at least 3 times faster for the "Sculpt" method), but can (rarely) reduce accuracy and so "Extended Capture" is not the default.
In AIMQB, add option to NOT print out atomic Feynman Force data (to the .sum file) since this data can be quite lengthy and many users are uninterested in it.
In AIMExt, increased the maximum distance to search for connectivity between RCPs and BCPs, because in rare cases of huge rings or rings with very long, weak bonds, such connectivity was previously missed.
In aimext.bat, added a step to search between all atom pairs instead of just those 8.0 au. or less apart, primarily to avoid missing ring critical points for huge rings such as C20.
In AIMExt, fixed a line-length problem with writing out all of the atom names of huge rings containing many atoms. Previously, if a ring contained about 16 or more atoms, the line containing the corresponding atom names was truncated.
In AIMQB/AIMExt, effectively remove the limitation on the number of atoms that can be specified for the "Atoms to Calculate".
In AIMExt, make menu option "Angle (4)" a no-op, since it was broken and obsolete.
In AIMExt, only write the "Ellipticity" for BCPs.
In AIMExt, improved algorithm for determing the RCP-to-BCP gradient paths somewhat. The determination of the unique RCP-to-BCP paths, which requires solving two-point boundary value problems, is an essential and sometimes numerically nearly impossible step in applying the "Proaim" basin integration method.
In AIMExt, improved location of nuclear attractor critical points for heavy atoms.
In AIMInt, disable determination and use of contractions.
In AIMInt, verify that the capture sphere file (.cap) is valid when trying to read it. If it is not, don't crash, but just recalculate the data and write a valid file.
In AIMInt, use a slightly more conservative algorithm for determining capture sphere radii.
In AIMInt, increase the default number of radial points for the inner shell of Beta sphere integrations for heavy atoms (3rd row and higher).
In AIMInt, fixed a rare problem with the " Cubic Capture" option (now called "Extended Capture") for the Sculpt basin integration method, and thus reenabled the option.
In AIMInt, added a "Conic Capture" option for the Promega (1st-Order) basin integration method. Use of this option results in a modest speedup.
In AIMInt, improved use of "Feeler Rays" for the Promega (1st-Order) basin integration method.
In AIMSum, if the energy gradients with respect to nuclear coordinates are present in the wavefunction file, print out corrections to the atomic Feynman force contributions, assuming most of the error in the Feynman force on a nucleus comes from the atom containing that nucleus.
In AIMSum, increase the maximum number of atomic bond contributions printed to 10 for properties decomposed into atomic bond contributions.

AIMAll (Version 08.01.25)

Fixed problem with AIMQB crashing when both "Delete Atomic Files" is checked and the "List (by numbers)" option is used from the "Atoms to Calculate" field.
Following each atomic integration, print the atomic name, calculation time and L value to the console window for user monitoring convenience.
Add a "Sky High" option to the "Basin Quadrature (Outer Ang) field. This choice is only very rarely useful - an example being Sulfur in SF6.
Fixed problem providing calculation progress to the console window for Promega (3rd-Order) calculations.

AIMAll (Version 08.01.12)

Added option to AIMQB to show calculation progress (of AIMInt calculations) in console window.
Added option to AIMQB to delete atomic files (intfiles and inpfiles) when AIMQB is complete - to avoid directory clutter. The default is to keep atomic files. Atomic files will only be deleted if requested via the AIMQB dialog and if a summary file was created with available and sufficiently accurate data for all atoms. Note that deleting atomic files will prevent reruns of AIMSum from providing a complete summary if it is later run directly or if AIMQB is later rerun on just some atoms.
Make sure wavefunction size limits are properly checked for all components of AIMAll.
In AIMSum, print out totals for available Virial-Based and IQA Energy Components, even if not all components are calculated.
In AIMSum, fix problem with sum of atomic Vee(A)s (total Vee) being off by a factor of two.
In AIMSum, clarify meaning and limitations of some of the Virial-Based and IQA energy components.
In AIMQB, issue a detailed error message and abort when non-nuclear attractors of GradRho are found that are not yet specified in the wavefunction file as nuclei with charge 0.0. Provide clear instructions of exactly how to solve the problem, i.e., provide the exact changes that need to be made to the wavefunction file by the user.

AIMAll (Version 07.12.20)

Freely accessible from aim.tkgristmill.com following registration.
Changed name of package from "AIMAll97 Package (xx) for Windows" to "AIMAll (Version xx.xx.xx)".
Renamed the "AIMAll" application (aimall.exe) to "AIMQB" (aimqb.exe) to avoid confusion with the AIMAll package name.
Renamed the "PAIM97" application (paim97.exe) to "AIMInt" (aimint.exe).
Renamed the "AIMExt97" application (aimext97.exe) to "AIMExt" (aimext.exe).
Renamed the "AIMSum97" application (aimsum97.exe) to "AIMSum" (aimsum.exe).
Added icons to each executable.
Added ability to open g03 Formatted Checkpoint Files to AIMQB. If a file xxx.fch or xxx.fchk is opened in AIMQB, then a corresponding xxx.wfn will be created and used by the other AIMAll programs.
Made console window more flexible and made the console window title be the wavefunction file path.
In AIMQB, made "Basic Capture" the default capture method for the "Sculpt" basin integration method.
In AIMQB, added "-help" command-line option, which prints command-line usage for AIMQB.
Path names and file names can now contains spaces.
In AIMQB, clarified the warning message given when "2x" or higher is specified for the "(Rad, Inner Ang)" basin integration option.
Fixed problem with uninstallation of shortcuts on Windows Vista.
Improved identification of NACPs as such in AIMExt.
Added optional calculation of virial-based potential energy components, Vee(A), Ven(A), Vnn(A) - W(A). Vnn(A) - W(A) is calculated assuming the atomic virial theorem is satisfied. W(A) is the atomic contribution to the nuclear virial of the energy-gradient based forces on the nuclei. If the forces (energy-gradient based forces) are available at the bottom of the wavefunction file, then Vnn(A) and W(A) are calculated separately using a definition for W(A).
Added optional calculation of Interaction Quantum Atoms (IQA) potential energy components, Vee(A,Mol), Vnn(A,Mol), Ven(A,mol) and Vne(A,Mol). IQA atomic energies and energy components are always additive but do not satisfy the atomic virial theorem and can be qualitatively different than virial-based atomic energies.
For post-HF wavefunctions, the Muller approximation of the 2nd-order electron density matrix in terms natural orbitals of the 1st-order density matrix is used to calculate two-electron properties such as Vee(A) and the localization and delocalization indices.
Improved determination of bcp-to-rcp connectivity in AIMExt and AIMInt, which can improve integration accuracy for some unusual ring systems.
In AIMExt, improved search algorithm for critical points, both individually and as a whole.
Added option to search for critical points along lines between all atom pairs.
Added automatic calculation of bond path angles (and corresponding geometric bond angles) when bcps are found in AIMExt.
In "Auto" mode search for GradRho critical points, AIMExt now writes most interesting data to a *.mgp file.
Added workaround for apparent relative sign issue with linear momentum first order orbital corrections in some g03 CSGT magnetic wavefunction files.
In AIMExt, split the "Coords or Nuclear" menu item into separate menu items.
In AIMExt, added check on Poincare-Hopf relationship if summary of all critical points is written.
In AIMExt, write out much more information for each critical point found in the summary section.
In AIMExt, write out the time required for the analysis at end of the run.
In AIMExt, improve efficiency for bigger systems by more effective use of cutoffs, switching to density matrix mode, etc.
Note: To workaround possible issue with GIAO wavefunctions written by g03, the user should read the corresponding fchk file instead. When a GIAO fchk file is read, the GIAO P1 matrices are read and a GIAO wavefunction file which can be used by AIMAll is written.
In AIMExt, fixed potential bug in evaluation of CSGT current density when the gauge-origin shift is defined by the perturbed wavefunction - namely, the zero-paramagnetic-current variant of CSGT.
Clarification: If GIAO magnetic response properties are requested, the (GIAO) wavefunction MUST contain the keyword "GIAO" somewhere after the word "NUCLEI" on the 2nd line of the wavefunction file.
Clarification: If CSGT/Becke or IGAIM magnetic response properties are requested, the (Magnetic) wavefunction MUST contain the keyword "Magnetic", "CSGT" or "IGAIM" somewhere after the word "NUCLEI" on the 2nd line of the wavefunction file.
In all programs, an improved method of determining Eigenvectors and Eigenvalues of a matrix was implemented.
In AIMExt, a more efficient and accurate method of walking both uphill and downhill gradient trajectories was implemented.
In AIMInt, increased number of digits printed for atomic overlap matrix by 2.
In AIMInt, added calculation of atomic volume (and corresponding population) within 0.0004 a.u. isodensity surface.
In AIMInt, fixed a rare problem triangulating around bcp-to-rcp paths when the "Proaim" algorothm is used.
In AIMInt, allow a bcp to be attached to an unlimited number of rcps.
In AIMInt and AIMSum, added note about two-electron density matrix (2EDM) being only an approximation (for post-HF wavefunctions) in terms of the natural orbitals of the 1EDM. The approximate post-HF 2EDM is used for pair density-based properties and electron-repulsion contributions.
In AIMInt, various other minor changes to the output (*.int) file.
In AIMSum, added a variety of new properties to the *.sum summary file and improved descriptions of various properties, with the goal of making the *.sum file self-explanatory
In AIMSum, added a "Bonded" indicator to bonded atom pairs in the delocalization index section.
In AIMInt, use a more conservative pre-integration cutoff procedure. Previous procedure was more than adequate, but just in case...
In AIMInt and AIMExt, some hand-optimization of density-matrix-based code leading to ~10% speedup when density matrices are used. Density matrices used when number of natural orbitals is large.

AIMAll97 Package (D2) for Windows

Limited access
Raise number cage critical points allowed in an atomic surface and number of ring critical points allowed to be connected to a bond critical point using paim97.exe.
Fixed rare surface intersection problem with "Proaim" algorithm in paim97.exe.
Significantly improved accuracy of "Sculpt" algorithm in paim97.exe. "Sculpt" should be only used as a last resort for especially problematic atoms.
Read in and use "Critical Point Data" section of input file, if available, for any integration algorithm in paim97.exe.
Modest speed up, in some cases, of "Proaim" surface determination algorithm in paim97.exe.
Add -warn and -nowarn command-line options in aimall97.exe. Useful for batch runs of aimall97.exe
In aimext97.exe, write out "Critical Point Data" section to paim97.exe input (.inp) files, if available, for any integration algorithm.
Obey user-specified change of maximum number of NR iterations for critical point searches in aimext97.exe.
For clarity, write out "+" signs of positive critical point signatures in aimext97.exe.
In aimsum97.exe, don't crash when not all atomic data for the molecule is present, i.e., when some .int files are missing or incomplete. Goal is to make aimsum97.exe produce what it reliably can given the available data.
Fixed minor formatting issue in "Atomic-Charge / Bond Partioning" and other bond partitioning sections of .sum file from aimsum97.exe.
Correct spelling of "Partitioning" in .sum file from aimsum97.exe.
Write VneO and VneT to the .int file of paim97.exe again. These were inadvertently removed in version D1.
Verified package works properly under Windows Vista.
Expanded and clarified electronic localization data in .int file from paim97.exe.
Include atomic localization indices in .sum output file from aimsum97.exe.
Changed header "Fulton Bond Indices" to "Delocalization Indices" in .sum output file from aimsum97.exe.
In paim97.exe .int files, write out electronic, nuclear and total electrostatic energy and force between the atomic charge distribution and each nucleus in the molecule.
In aimsum97.exe .sum files, write out electronic, nuclear and total electrostatic energy and force between each atomic charge distribution and each nucleus in the molecule.

AIMAll97 Package (D1) for Windows

Limited access
Several major improvements, including a few bug fixes, in the accuracy of the "proaim" surface determination algorithm, making it much more robust.
Significant improvements in the determination of the molecular graph, particularly in determining connectivity between bond critical points and ring critical points.
Modified default internal integration parameters for better accuracy, especially for heavier atoms.
Minor improvements in the "promega" surface determination algorithm. But "promega" should rarely be needed given the improvements in the "proaim" algorithm
Added a new integration algorithm, "sculpt" which is very expensive but will work when other methods do not. Should very rarely be needed.
Removed the following quantities from the output of paim97.exe: VneO, VneO(Scaled), VneT, VneT(Scaled), VeeT, VeeT(Scaled), EHF, Vnn(Scaled), Vrep(Scaled), VAtom(Scaled). These quantities were removed because they are potentially misleading. The next version of AIMAll97 will present atomic energetic contributions in a more well-defined and general way.
Modified the aimall97.exe dialog to allow selection of the surface determination / integration algorithm to use.
Modified the aimall97.exe dialog to allow specification of any subset of atoms to calculate with paim97.exe. Following the calculation of the specified atoms, the .sum file will be updated using the both the new .int files of the specified atoms and the old .int files of the other atoms, if they exist.
Removed the "Non-local Interatomic Surface Properties" option from the aimall97.exe file dialog. This feature will be reintroduced in a more well-defined and efficient way in a future version.
Fixed potental problem with NANs being printed for WeizKE and / or TFKE and / or TFLKE in the .out output of paim97.exe.
Added "Atomic-Charge / Bond Partioning" and "Dipole Moment (Mu) Partioning" to .sum output of aimsum97.exe.
Removed TFKE, WeizKE and TFLKE from .sum output of aimsum97.exe.
Added molecular energy and virial ratio to .sum output of aimsum97.exe for reference and clarified meaning of kinetic energies (K and K_Scaled) appearing in the .sum file

AIMAll97 Package (C1) for Windows

Limited access
Added control to aimall97.exe to set order of numerical integratation quadrature for the radial quadrature and inner angular quadrature - as a multiple of the default. The outer angular quadrature control was already added in version B3 of aimall97.exe
The |L| atomic property is now named <|L|> for clarity. This is the atomic integral of |L(r)|. Also, added output for the corresponding positive and negative contributions. Note that an accurate <|L|> requires higher-order inner radial (and possibly inner angular) quadrature than usual, hence the additional control in aimall97.exe.
Added atomic Thomas-Fermi kinetic energy (TFKE) to paim97.exe output.
Added TFLKE to paim97.exe outpue. This is the atomic Thomas-Fermi kinetic energy (TFKE) plus <|L|>/(pi*pi)
Added <|L|>, TFKE and TFLKE to summary file output of aimsum97.exe
Improved algorithm for inner radial quadrature in paim97.exe, making it more atom-specific
Added ability to do numerical molecular integrals to paim97.exe - without reference to AIMs and thus eliminating errors due to atomic surface approximations. This is useful for comparing atomic sums to molecular values which are not available analytically. Note that <|L|> values calculated this way still need relatively high-order inner-radial and inner-angular quadrature. See the tests/oxirane/mol/oxirane_mol.inp example.
Fixed potential problem with aimext97.exe finding and reporting "spurious" critical points in the very low density regions of molecules, particularly big molecules.
Improved algorithm for connecting bond critical points and ring critical points in both paim97.exe and aimext97.exe.

AIMAll97 Package (B3) for Windows

Limited access
Added magnetic properties capability to aimall97.exe and aimsum97.exe. The programs paim97.exe and aimext97.exe already had magnetic properties capability. Magnetic wavefunctions for IGAIM and CSGTB calculations must have the keyword "Magnetic" (without the quotes) at the end of the second line of the wfn file - i.e., after the word "NUCLEI". See the oxirane_mag.wfn example. Similarly, magnetic wavefunctions for GIAO calculations must have the keyword "GIAO" (without the quotes) at the end of the second line of the wfn file - after the word "NUCLEI"
Fixed a potential (but unlikely) problem in aimsum97.exe when reading end of wfn file
Clarified option controls on aimall97.exe file dialog

AIMAll97 Package (B2) for Windows

Limited access
Added optional calculation of basin Ehrenfest force and basin virial of Ehrenfest force to paim97.exe
Added optional calculation of some interatomic surface properties to paim97.exe, including pressure, surface virial, atomic electric field flux, etc.
Added some calculation option controls to aimall97.exe
Fixed problem with not integrating centers with a nuclear charge of zero (non-nuclear attractors) correctly. At the moment, non-nuclear attractors need to be manually added to the .wfn as a nucleus with charge 0.0
Fixed problem with paim97.exe not handling basis function contractions greater than 6 correctly.
Fixed problem with "promega" surface algorithm and large (> 100) angular quadratures in paim97.exe
Increased default basin angular quadrature in aimall97.exe, leading to generally more accurate, but correspondingly more costly, paim97.exe results.
Slightly improved integration accuracy in paim97.exe, in many cases, for a given quadrature.
Fixed potential (benign) formatting problem with extr97.exe writing ring atoms in critical point summary of molecular structure

AIMAll97 Package (B1) for Windows

Limited access
General speedup of about 20% (for a given quadrature).
Rewrote "proaim" surface algorithm code for increased robustness, including better handling of rings and cages. The "promega" surface algorithm should not be needed nearly as often.

AIMAll97 Package (A3) for Windows

Limited access
Added atomic energy column (E) to summary file
Fixed some formatting issues when reading and writing very large numbers
Fixed problem reading .wfn files with 1000 or more primitives

AIMAll97 Package (A2) for Windows

Limited access
Increased maximum number of nuclei, primitives and MOs to 200, 2000 and 600 (Note: A later version, 08.04.21, eliminates all limits on the number of nuclei, primitives and MOs)
Removed 12/31/2001 expiration date.

AIMAll97 Package (A1) for Windows

Limited access
A package of programs for automated and reliable AIM analyses