Installation

Currently, the program runs under Microsoft Windows 2K/XP operating systems. The installation consists of unpacking the archive.

Copy the archive file to the folder of your choice. Note that unpacking creates a subfolder.

Use the built-in decompression tool (Windows XP) or any third-party software. Links to free decompression tools can found at http://www.info-zip.org (e.g., un<version N>zxN.exe at ftp://sunsite.icm.edu.pl/pub/unix/archiving/info-zip/WIN32/).

Unpack using the following command:

unzip <archive name>.zip

Ascalaph Quantum installation requires downloading the PC GAMESS program (Free).

• Go to the site of Moscow State University.
• Select and download the package suitable for your hardware in the Downloads section.
• The archive is protected by two passwords, which can be requested via e-mails specified.
• Unpack the file and install the desired configuration of the program. The simplest way to install the serial version of PC GAMESS is to transfer the pcgamess.exe and mpibind.dll to the AscalaphQuantum/GAMESS folder.
  
  Otherwise, the path.txt file should be created in the AscalaphQuantum\GAMESS folder and the path to the GAMESS files should be specified in it (as exemplified in the path.txt.example file).

Currently, our program directly supports only the serial version of PC GAMESS. If the parallel version is required, Ascalaph Quantum can be used to generate a task (input file) for calculation on a multicore computer or cluster of workstations.