خانه / دانلود / نرم افزارهای تخصصی شیمی / دانلود AIMAll 17.01.25 نرم افزار تجزیه کمی داده های نظریه کوانتومی اتم ها و تابع موج مولکولی

دانلود AIMAll 17.01.25 نرم افزار تجزیه کمی داده های نظریه کوانتومی اتم ها و تابع موج مولکولی

دانلود AIMAll 17.01.25 نرم افزار تجزیه کمی داده های نظریه کوانتومی اتم ها و تابع موج مولکولی
دانلود AIMAll 17.01.25 نرم افزار تجزیه کمی داده های نظریه کوانتومی اتم ها و تابع موج مولکولی

AIMAll یک بسته نرم افزاری برای انجام محاسبات کمی و تجزیه و تحلیل داده های نظریه کوانتومی اتم ها در مولکول ها (Quantum Theory of Atoms in Molecules) یا به عبارتی QTAIM می باشد.همین طور این نرم افزار  به تجزیه و تحلیل سیستم های مولکولی – که از داده های تابع موج مولکولی شروع می شود نیز می پردازد.ادامه فعالیت ها منتهی به توسعه AIMAll در چند سال اخیر در این نرم افزار شده است.لازم به ذکر است که نرم افزار AIMAll در کنار نرم افزار گوسین یکی از بهترین نرم افزارهای تخصصی شیمی محاسباتی و کوانتومی می باشدهدف اولیه در نرم بسته نرم افزاری AIMAll باعث گردید که یک مجموعه کامل از  QTAIM طراحی گردد که:

  • به آسانی قابل استفاده باشد و محاسبات اتوماتیک انجام گردد
  • سخت و دقیق
  • قوی و کامل
  • سریع و کارآمد باشد
  • قادر به اتجام محاسبه دقیق باشد

نرم افزار AIMAll برای سیستم عامل های ویندوز ،لینوکس و مک طراحی و توسعه داده شده است. نرم افزار AIMAll برای Windows نسخه 64 بیتی و 32 بیتی طراحی و ارائه شده است که در ادامه از جم شیمی این دو فایل به تناسب نیاز خود را دانلود نمایید.

قابل ذکر است که نسخه بدون کرک نرم افزار AIMAll تنها برای مولکول هایی که 12 اتم دارند کاربرد دارد.

برای دانلود AIMAll 17.01.25 نرم افزار تجزیه کمی داده های نظریه کوانتومی اتم ها و تابع موج مولکولی نسخه های لینوکس و ویندوز روی لینک های دانلود کلیک کنید


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Contents (Windows):

LICENSE.txt

README.txt

test Folder – Contains a variety of wavefunction files

Manual Folder

Plugins Folder – Do not touch

MSVC, Qt and Intel dll files and MSVC manifest file – Do not touch

aimqb.exe (AIMQB) – This is the primary AIMAll program for setting up and running calculations.

Automatically runs, with various options, a full QTAIM analysis using the programs aimext.exe, aimint.exe and aimsum.exe.

Windows Usage: Launch AIMQB (aimqb.exe) directly or from a shortcut or from AIMStudio or drag-and-drop a .wfn, .wfx or fchk file onto it.

Command-line Usage: aimqb [options] [wfnfile | wfxfile | fchkfile]

aimutil.exe – Do not use directly.

aimext.exe (AIMExt) – Typically, this program is run by AIMQB and AIMStudio and need not be run directly by the user

When AIMExt is run directly by the user, it operates in a self-explanatory Interactive command-line mode.

AIMExt can find, characterize and connect critical points of the electron density, writing the results to a .extout, a .mgp file and possibly a .mgpviz file.

AIMExt can find and characterize critical points of other functions, such as the Laplacian of the electron density, kinetic energy densities, the virial field and the magnetically induced current density, writing the results to a .extout file.

AIMExt can evaluate a variety of functions and their derivatives at user-specified points.

When the function being analyzed is the electron density, AIMExt can create input files for the atomic integration program AIMInt. This involves determining the connectivity of all critical points of the electron density.

AIMExt also allows the creation of 2D and 3D grid files (.g2dviz and .g3dviz files) to be loaded by AIMStudio in order to display contour maps, relief maps and isosurfaces.

When the function being analyzed is the electron density, AIMExt allows the creation of one or more atomic basin GradRho path files (.basviz). A .basviz file corresponding to atom A can be loaded by AIMStudio in order to display atom A’s atomic basin in terms of a set of GradRho paths which terminate at its NACP (nuclear attractor critical point).

Windows Usage: Launch AIMExt (aimext.exe) directly or from a shortcut or from AIMStudio or drag-and-drop a .wfn file or a .wfx file onto it.

Command-line Usage: aimext [-progress] [-wsp] [wfnfile | wfxfile] [-input …]

aimint.exe (AIMInt) – Typically, this program need not be run directly by the user.

Calculate atomic properties based on the specified atomic input file (.inp) and wavefunction file (.wfn or .wfx), writing the results to a .int file and possibly a .iasviz file to be loaded by AIMStudio in order to display interatomic surfaces and atomic integration ray data.

Windows Usage: Launch AIMInt (aimint.exe) directly or from a shortcut or from AIMStudio.

Command-line Usage: aimint [-nproc=…] [-wstat] [inpfile wfnfile | wfxfile]

aimsum.exe (AIMSum) – Typically, this program need not be run directly by the user.

Generate a summary file (.sum) and possibly a corresponding visualization file (.sumviz) by processing information from the .mgp file, .mgpviz file and .int files corresponding to the specified .wfn file or .wfx file.

Windows Usage: Launch AIMSum (aimsum.exe) directly or from AIMStudio or drag-and-drop a .wfn file or .wfx file file onto it.

Command-line Usage: aimsum [-feynman=true/false] [wfnfile | wfxfile]

aimstudio.exe (AIMStudio) – 3D (OpenGL) graphics program for visualizing AIMAll data.

Load visualization data files (.*viz) created by the other AIMAll programs in order to interactively display various QTAIM-related items such as electron density critical points, bond paths, ring paths, interatomic surfaces, contour maps, relief maps, isosurfaces, critical point properties and atomic properties. Atomic properties and critical point properties can be displayed in interactive, customizable, sortable, printable tables that can interact with the 3D windows. AIMStudio includes the ability to save high resolution image files.

Windows Usage: Launch AIMStudio (aimstudio.exe) directly or from a shortcut or drag-and-drop a .*viz file onto it.

Command-line Usage: aimstudio [options] [viz file]

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:

Launch AIMQB and you will be presented with an AIMQB dialog which is used to select an AIM wavefunction file (.wfn or .wfx) or a g09 or g03 Formatted Checkpoint file (.fch or .fchk) and specify a variety of calculation options.

If a .fchk or .fch file was selected with AIMQB, then a .wfn or .wfx file having the same base name will automatically be created from it.

After you specify a .wfn, .wfx, .fchk or .fch file and the desired calculation options, AIMQB will automatically run AIMExt to find and characterize all of the critical points of the electron density in the molecule and generate a set of atomic input files (.inp) as well as a .extout file, a .mgp file and possibly a .mgpviz file (for visualization of the molecular graph and electron density critical point properties with AIMStudio).

AIMQB will then automatically run the atomic integration program AIMInt for each .inp file to produce a corresponding set of atomic integration results (.int files).

AIMQB will then automatically run AIMSum to generate a descriptive tabulation of all results (.sum file) and possibly a .sumviz file (for visualization of the molecular graph, electron density critical point properties and atomic properties with AIMStudio).

The numerical results of interest to most users are in the .sum file, which is written to be self-explanatory.

In the event that integration results for one or more atoms are not sufficiently accurate (or are unavailable), you can rerun AIMQB for just those atoms, using the “Atoms to Calculate” fields and different integration options (for example, using the “Promega (1st-Order)” basin integration method and / or higher outer angular integration quadrature). When the rerun of AIMQB is finished, the .sum file and possibly .sumviz file will automatically be updated to include the results for the newly calculated atoms.

More information about AIMQB can be found here.

Interactive 3D visualization of AIMAll results (and more) can be done with AIMStudio by opening the .*viz files produced by AIMQB, AIMExt, AIMInt and AIMSum.

Example: Typical Usage

Launch AIMQB (Windows: aimqb.exe; Mac OS X Finder: AIMQB.app; Linux terminal: aimqb.ish).

Click the “Browse” button and select the file C:AIMAlltestcyclopropanonecyclopropanone.wfn

Click the “OK” button in the AIMQB dialog to start the calculation.

Wait for a minute or so, until the AIMQB log window says “Job Completed”.

In AIMStudio, select the File menu item “Open in Text Viewer” to look at the file cyclopropanone.sum.

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.

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:

wfnfile ; .wfn ; AIM Traditional Wavefunction file ; Input to aimqb.exe, aimext.exe, aimint.exe and aimsum.exe

wfxfile ; .wfx ; AIM Extended Wavefunction file ; Input to aimqb.exe, aimext.exe, aimint.exe and aimsum.exe

fchfile ; .fch or .fchk ; g09 or g03 formatted checkpoint file ; Input to aimqb.exe

extoutfile ; .extout ; General result file from AIMExt analyses ; Output of aimext.exe

mgpfile ; .mgp ; Summary result file from a full electron density critical point analysis ; Output of aimext.exe

inpfile ; .inp ; Input file for calculating a set of atomic properties ; Input to aimint.exe

intfile ; .int ; Result file from calculating a set of atomic properties ; Output of aimint.exe

mogfile ; .mog ; Intermediate data file for calculating Vee(A,A) and Vee(A,B) ; Output of aimint.exe

sumfile ; .sum ; Result file, combining and summarizing all available results ; Output of aimsum.exe

mgpvizfile ; .mgpviz ; Same content as mgpfile but with bond paths and other special GradRho paths also included for visualization with AIMStudio ; Output of aimext.exe

sumvizfile ; .sumviz ; Same content as sumfile but with bond paths and other special GradRho paths also included for visualization with AIMStudio ; Output of aimsum.exe

iasvizfile ; .iasviz ; Atomic result file containing interatomic surface (IAS) path data and integration ray intersection data (with the IASs and possibly with IsoDensity Surfaces) that can be visualized with AIMStudio ; Output of aimint.exe ; .iasviz files are written to wfname_atomicfiles subdirectory

g2dvizfile ; .g2dviz ; 2D grid of function values (such as the electron density or the Laplacian of the electron density) for generating contour maps and / relief maps with AIMStudio ; Output of aimext.exe

g3dvizfile ; .g3dviz ; 3D grid of function values (such as the electron density or the Laplacian of the electron density) for generating isosurfaces with AIMStudio ; Output of aimext.exe

basvizfile ; .basviz ; Atomic result file containing atomic basin GradRho path data for visualizing (with AIMStudio) atomic basins in terms of a set of GradRho paths that terminate at the nucleus ; Output of aimext.exe ; .basviz files are written to wfname_atomicfiles subdirectory

agpvizfile ; .agpviz ; Atomic result file containing Laplacian of Rho critical point data that can be visualized with AIMStudio ; Output of aimint.exe ; .agpviz files are written to wfname_atomicfiles subdirectory

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)”:

Windows XP/Vista/Windows 7/Windows 8/Windows 10, Intel/AMD (x86) processor(s), 32-bit or 64-bit, OpenGL-supporting graphics.

Mac OS X Tiger/Leopard/Snow Leopard/Lion/Mountain Lion/Mavericks/Yosemite/El Capitan, Intel/AMD (x86) processor(s), 32-bit or 64-bit, OpenGL-supporting graphics.

Linux (GLIBC 2.4 or later), Intel/AMD (x86) processor(s), 32-bit or 64-bit, OpenGL-supporting graphics.

Some Limitations of “AIMAll (Version 17.01.25)”:

Wavefunctions are limited to S, P, D, F, G and H Gaussian basis function types.

Non-Nuclear Attractors (NNACPs) are not handled in a fully automatic manner. Each NNACP needs to be manually added to the wfnfile or wfxfile as an atom whose name begins with NNA (e.g., NNA13) and with atomic number = 0, nuclear charge = 0.0, and coordinates equal to the NNACP coordinates.

Wavefunctions derived from semi-empirical calculations are not supported.

منبع و مشخصات

نسخه های لینوکس ،ویندوز، ورژن های 32 بیتی و 64 بیتی به تناسب نیاز خود از قسمت لینک های دانلود ،دریافت نمایید.

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