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Installation of Computational Chemistry Programs

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Under Windows

  1. GAUSSIAN 03

    • Gaussian  is a commercial software product and must be purchased from Gaussian, Inc. A CD-ROM with the Gaussian 03 Windows binary will be mailed to the customer.
    • Insert CD. Setup program will automatically run. If it does not, double-click "setup.exe" on the CD.
    • Specify user information and directory locations
    • Provide serial number
    • Accept the destination location of C:\G03W
    • Accept default suggestions
    • Download the runWg03.bak (or runWg98.bak )from here.
    • Rename runWg03.bak in runWg03.bat. Put runWg03.bat in the Gabedit directory. After this you can use this file for run Gaussian from gabedit.

  2. MOPAC 2007
    • Request password (free for academic use) from MOPAC 2007 website: http://openmopac.net/downloads.html
    • Download the distribution appropriate for all windows versions(Mopac_for_all_WINDOWS.zip) from
          http://www.openmopac.net/Download_MOPAC_Executable_Step2.html
    • Create the mopac directory, which must be C:\Program Files\MOPAC
    • Copy all the files ("Installation instructions.txt", and "MOPAC2007.exe") from the downloaded distribution into this directory
    • Install the password file :
      Create (by notepad for example) and save it in "12345678a12345678.txt" where 12345678a12345678 is your password.
      Rename       12345678a12345678.txt in 12345678a12345678.mop
           Open a Command Prompt window and type
         C:
         cd "C:\Programs Files\MOPAC"
         MOPAC2007.exe 12345678a12345678.mop
           which will create the file "password for MOPAC2007"
    • After this you can run OpenMopac from gabedit, using the default options of Gabedit.

  3. PC-Gamess
    • Request a copy of PC-Gamess
      Visit the GAMESS homepage, click on "How to get GAMESS", click on "obtaining GAMESS", and agree to the terms of the License Agreement. On the GAMESS Registration System page request a copy of the pre-compiled binary for "      PC GAMESS version 7.x for x86 PC (Windows, Linux, NT, OS/2, DOS)"
    • Double-click the pcg701.exe file, and follow the instructions to request a password from Dr. Alex A. Granovsky by emailing the requested information to gran@classic.chem.msu.su.
    • After receiving the password from Dr. Granovsky, double-click the pcg701.exe file and use the password to extract all the files into C:\PCGamess
    • After this you can run PC-Gamess from gabedit, using the default options of Gabedit.
  4. PC-Gamess/Firefly
    • Request a copy of PC-Gamess
      Visit the       "Downloads" section of the PC GAMESS Homepage at MSU at http://classic.chem.msu.su and agree to the terms of the License Agreement. Download the pre-compiled binary corresponding to you OS
    • After decompressing zip archive, you will get several files, including the "readme.txt" file which contains further instructions. In brief, you must read and agree with the terms of the PC GAMESS/Firefly License Agreement and send  some basic information on you and your computer system to request a password from Dr. Alex A. Granovsky by emailing the requested information to gran@classic.chem.msu.su. Upon successful registration, you will get the key which can be used to extract PC GAMESS/Firefly binaries from the rar archive into C:\PCGamess.
    • After this you can run PC-Gamess from gabedit, using the default options of Gabedit.
  5. WinGamess
    • Request a copy of WinGAMESS
      Visit the GAMESS homepage, click on "How to get GAMESS", click on "obtaining GAMESS", and agree to the terms of the License Agreement. On the GAMESS Registration System page request a copy of the pre-compiled binary for "GAMESS (Contains all standard GAMESS options) version April 11, 2008 R1 for Microsoft Windows" (Or later)
    • From the email message that you receive, use the username "source" and emailed password to download the WinGAMESS binary executable
    • Double-click WinGAMESS.current.msi and install to C:\WinGAMESS by accepting suggested defaults
    • After this you can run WinGamess from gabedit, using the default options of Gabedit

Under Linux

  1. GAUSSIAN 03
    • Gaussian is a commercial software product and must be purchased from Gaussian, Inc. A CD-ROM with the Gaussian 03 Windows binary will be mailed to the customer.
    • Copy (under root) all *.taz file from your CD-ROM in /usr/local directory
    • Extract files :
      # cd /usr/local
      # tar -zxvf *.taz
    • Setup gaussian group and add authorized users to this group (under root) :
      # cd /etc
      # cp -p group groupOld
      # cp -p gshadow gshadowOld
      # groupadd -r gauss03                     "-> creation of gauss03 group"
      # usermod -a -G       gauss03 firstuser     " ->add the 'firstuser' user to the gauss03 group"
      # usermod -a -G       gauss03 seconduser " ->add the 'seconduser' user to the gauss03 group"
       by "usermod -a -G gauss03 ...." add all authorized users to this group
    • Change permissions for g03 directory
      # cd /usr/local
      # chown -R root:gauss03 g03
      # chmod -R o-rwx g03     "-> only the users of the gauss03 group are authorized to read/run g03"
      # cd g03
       # echo 'export g03root=/usr/local' >> g03.shrc
      # echo 'export GAUSS_SCRDIR=$HOME/tmp' >>       g03.shrc
      # echo '. $g03root/g03/bsd/g03.profile      '  >> g03.shrc
      # echo 'setenv g03root /usr/local' >> g03.cshrc
      # echo 'setenv GAUSS_SCRDIR=$HOME/tmp' >>       g03.cshrc
      # echo 'source $g03root/g03/bsd/g03.login      '  >> g03.cshrc
    Each user should execute the following orders :  
           echo '. /usr/local/g03/g03.shrc' >> .bashrc
           echo 'source /usr/local/g03/g03.cshrc' >> .cshrc
           exit


  2. MOPAC 2007
  3. PC-Gamess
    • Request a copy of PC-Gamess
      Visit the GAMESS homepage, click on "How to get GAMESS", click on "obtaining GAMESS", and agree to the terms of the License Agreement. On the GAMESS Registration System page request a copy of the pre-compiled binary for "      PC GAMESS version 7.x for x86 PC (Windows, Linux, NT, OS/2, DOS)"
    • Double-click the pcg701 file, and follow the instructions to request a password from Dr. Alex A. Granovsky by emailing the requested information to gran@classic.chem.msu.su.
    • After receiving the password from Dr. Granovsky, double-click the pcg701 file and use the password to extract all the files into $HOME/PCGamess
    • Execute the following orders :  
             echo 'export PATH $HOME/PCGamess:$PATH' >> .bashrc
             echo 'set path=($HOME/PCGamess $path)' >> .cshrc
             exit
    • After this you can run PC-Gamess from gabedit, using the default options of Gabedit.

  4. Gamess-US
    • Request a copy of GAMESS-US
      Visit the GAMESS homepage, click on "How to get GAMESS", click on "obtaining GAMESS", and agree to the terms of the License Agreement. On the GAMESS Registration System page request a copy of the      the source code distribution  for "GAMESS version April 11, 2008 R1 for 32 bit (x86 compatible) under Linux" (Or later)
    • Obtain the pre-compiled BINARY file, (linux.current.targz), using the username "source" and the password in the email message that you received
    • Execute the following orders (under root)
      # cd /usr/local
      #       tar xzvf [YourDownloadDir]/linux.current.tar.gz
      # chown -R root:root gamess
      # exit

      Each user should execute the following orders :  
             echo 'export PATH /usr/local/gamess:$PATH' >> .bashrc
             echo 'set path=(/usr/local/gamess $path)' >> .cshrc
                   exit
    • After this you can run Gamess-US from gabedit, using the default options of Gabedit