StoBe web distribution

StoBe
(Stockholm-Berlin version of deMon, a Density Functional Theory molecule/cluster package)

Version 3.3 (May 2014, StoBe2014)


PC-based software to evaluate electronic states and properties of molecules and (atom) clusters
using Density Functional Theory (DFT).


CONTENTS OF THIS PAGE



PROGRAM DESCRIPTION

The software package StoBe (Stockholm-Berlin) is a numerical program package to evaluate and analyze the electronic structure as well as spectroscopic and other properties of molecules and atom clusters. The approach is based on self-consistent solutions of the Kohn-Sham Density Functional Theory equations using a Linear Combinations of Gaussian Type Orbitals (LCAO) approach. The theory and numerical details of this implementation can be found in references of the StoBe manual. The initial version of StoBe was based on the deMon program code, originally written under the direction of D. R. Salahub at the University of Montreal. StoBe has been re-developed in major parts where the present version offers as advanced features in particular Due to these features, the StoBe package can be used as a valuable theoretical tool to analyze and interpret experimental Xray spectra that are obtained at many synchrotron facilities worldwide. This is particularly true for the Microsoft(C) Windows and Linux versions of StoBe which can be easily made available and used on Personal Computers near experimental sites.

StoBe is copyright protected and distributed as licensed software. The present distribution refers to the Microsoft Windows and Linux versions of StoBe only. For Unix versions contact the authors.

For further information about technical details consult the StoBe manual.

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LICENSING AND DISTRIBUTION

The PC Windows version of StoBe is copyright protected and distributed according to certain restrictions following a license scheme described below.

The administrational part of the distribution is carried out at the Fritz-Haber-Institut, Faradayweg 4-6, D-14195 Berlin (Germany).

To order a StoBe licence please contact or one of the StoBe authors by email. Please provide information about (a) the number and type of license(s), (b) an invoice address, and (c) an email address for further correspondence. (Your email address will be used ONLY for notifying you of the download password and of bugs/changes/updates of the StoBe software.) After administrational processing of your order you will be sent an invoice. After receipt of the payment by the Fritz-Haber-Institut administration an email containing the license ID and password will be sent to your email address. After this you can download the software (using your ID/password) from this web site below.

Note that distribution of StoBe from this web site is restricted to members of scientific non-profit organizations. Licenses for commercial use will be handled separately by the involved institutions. For further information please contact the StoBe authors.

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HARDWARE / SOFTWARE REQUIREMENTS

The StoBe package requires the following hardware/ software Installation of the Linux version of StoBe requires a fortran77 compiler (for example f77, g77, or ifort ) and linker. Depending on the Linux system the provided Make file may have to be modified in details (compiler/library names, system selection) which requires some system administration knowledge.

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DOWNLOADING

Latest updates on May 30, 2014

Start downloading the (licensed) StoBe package in a single file (Windows: 13 MB, Linux: 8MB) by identifying yourself with a correct license ID and password.

Please enter:

Your ID

Your license password

Operating System: 

To complete downloading click the download button.

Note that the StoBe software can be downloaded only with a valid password. Multiple downloads will be monitored and may be charged separately. If incorrect address information is provided, (multiple) downloads may be disabled and you will not be contacted in case of bug fixes.

   

After downloading file StoBe2014_1.exe (MS Windows version) or StoBe2014_1.linux (Linux version) you may install StoBe on your PC.
For instructions see INSTALLATION on this page.

Please inspect also the latest news for recent changes and new features of the StoBe software.

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PROGRAM INSTALLATION AND RUNNING

(A) MICROSOFT WINDOWS VERSION

If a previous version of StoBe is installed in your PC you have to remove all system files of the previous version with the uninstall feature of your windows system before you install the new version. Note that any old StoBe input/output files should be kept for later use.

INSTALLING StoBe requires that you have Administrator status on your PC and consists of three steps. (Note that your browser may have download switches set such that one or more of the following steps are performed automatically.)
  1. Unpack and install all StoBe files by running StoBe2014_1.exe. This will ask you for the name of the StoBe package subdirectory where "c:\Program Files\StoBe2014" is used as a default. The StoBe package subdirectory directory will be called $StoBe in the following. At the end of the installation you can inspect the Readme1st.txt file which describes latest changes and gives further advice concerning the installation.

  2. Install the Compaq fortran runtime libraries by running VFRUN660I.exe in directory $StoBe.

  3. Clean up. You may leave the original download file StoBe2014_1.exe for backup purposes.
You can inspect the StoBe users manual in directory $StoBe\Manual or open it from the Windows Program menu.

RUNNING StoBe requires input files (basis set and symmetry libraries, keyword and numerical input specific of the molecule/cluster) to be combined with the corresponding executable where correct directories must be provided. This is achieved most conveniently inside the MS Windows operating system by using batch run files (*.bat). A typical StoBe run consists of a batch run file (called StoBe.bat in the following) and a numerical input file and generates output in ASCII/binary output files. It can be started Typical StoBe run examples together with output are contained in directory $StoBe\Examples. All examples are listed and explained briefly in file examples.txt of the $StoBe\Examples directory. You can run the StoBe2014 examples by copying the corresponding files *.bat, *.inp from directory $StoBe\Examples into an executable directory and then running the corresponding *.bat file.

StoBe users doing X-ray absorption spectrum calculations are strongly advised to read the comment and instruction pages on XAS.

The present StoBe version for Microsoft Windows runs for clusters/molecules of up to NOTE that StoBe will work successfully in your national (other than US) Windows environment ONLY if real numbers follow the US convention of using "." (period) as the decimal separator symbol and "," (comma) as the digit grouping symbol. Number symbols, like the decimal separator and digit grouping symbol, can be reset in the Regional Settings part of your Microsoft Windows Control Panel.

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(B) LINUX VERSION

If a previous version of StoBe is installed in your PC you have to delete all system files of the previous version from corresponding subdirectories before you install the new version. Note that any old StoBe input/output files should be kept for later use.

INSTALLING StoBe requires that you have root status on your PC and consists of three steps. (Note that your browser may have download switches set such that one or more of the following steps are performed automatically.)
  1. Rename, uncompress, and unpack all files of the downloaded package file StoBe2014_1.linux in the present installation directory (called $StoBe in the following) by


    A file Readme.1st may exist in directory $StoBe describing latest changes and giving further advice concerning the installation.

  2. Generate all StoBe executables (*.x files) by running file Makefile. This may require editing file Makefile of directory $StoBe in order to adjust compiler / linker options as well as library subdirectories.

  3. Clean up by removing all installation *.f, *.o files from directory $StoBe. (Note that command "make clean" will remove all object files and executables.) You may leave the original download file StoBe2014_1.tar. for backup purposes.
You can inspect the StoBe users manual in directory $StoBe/manual.

RUNNING StoBe requires input files (basis set and symmetry libraries, keyword and numerical input specific of the molecule/cluster) to be combined with the corresponding executable where correct directories must be provided. This is achieved most conveniently inside the Linux operating system by using batch run files (*.run) which combine file assignments and executable calls with numerical input and generates output in ASCII/binary output files. Typical StoBe run examples together with output are contained in directory $StoBe/Examples. All examples are listed and explained briefly in file Examples.txt of the $StoBe/Examples directory.

StoBe users doing X-ray absorption spectrum calculations are strongly advised to read the comment and instruction pages on XAS.

The present StoBe version for Linux runs for clusters/molecules of up to

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HOW TO CONTACT THE AUTHORS

We are open to any suggestions and questions concerning the StoBe software. You can contact the authors using addresses

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