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WebMO - Computational chemistry on the WWW
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WebMO 17.0 is now available for free download!

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November 20, 2017
Computational Chemistry Pre-Compiled Binaries for Windows

Pre-compiled binaries of computational chemistry programs can save the time and trouble of obtaining and compiling the program source code.

The binaries discussed on this page have been tested on Windows XP SP2. Installation requires administrator priveleges.

GAUSSIAN 03

  1. Gaussian 98 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.
  2. Insert CD. Setup program will automatically run. If it does not, double-click "setup.exe" on the CD.
  3. Specify user information and directory locations
    Provide serial number
    Accept the destination location of C:\G03W
    Accept default suggestions
  4. Run a test job using Gaussian 03W windows interface
    From the Start Menu, start All Programs: Gaussian 03W: Gaussian03W
    Use File: Open to open c:\g03w\tests\gjf\test000.gjf
    In the Existing File Job Edit window, choose File: Exit
    In the Gaussian03 window, choose Process: Begin Processing...
    Provide an output filename, such as My Documents\test000.out
  5. Run a test job from the command line
    Open a Command Prompt window
    > cd c:\docume~1\%USERNAME%\mydocu~1
    > mkdir g03
    > cd g03
    > copy c:\g03w\tests\gjf\test000.gjf test000.inp
    > path=%path%;c:\g03w
    > set GAUSS_EXEDIR=c:\g03w
    > g03.exe test000.inp test000.out
    > more test000.out
  6. Notes:
    • The scratch directory is the current directory
MOPAC 2009

  1. Request password (free for academic use) from MOPAC 2007 website:
        http://www.openmopac.net/download-c.html
    A password of the form 12345678a12345678 will be sent to you in an email message
  2. Download the "MOPAC2009 for DOS under any Windows" version (Mopac2009_for_all_WINDOWS.zip) from
        http://www.openmopac.net/Download_MOPAC_Executable_Step2.html
  3. If using Vista (or Windows 7?), open Control Panel: User Accounts, and turn User Acount Control off
  4. Create the mopac directory, which must be C:\Program Files\MOPAC
  5. Copy all the files ("Example data set.mop", "Installation instructions.txt", and "MOPAC2009.exe") from the downloaded distribution into this directory
  6. Install the password file
    Make a copy of "Example data set.mop" and rename it "12345678a12345678.mop" where 12345678a12345678 is your password.
    Open a Command Prompt window
    > cd "C:\Programs Files\MOPAC"
    > MOPAC2009.exe 12345678a12345678.mop
    which will create the file "password for MOPAC2009"
  7. If using Vista (or Windows 7?), open Control Panel: User Accounts, and restore User Acount Control to previous setting
  8. Run a test job from the command line
    Open a Command Prompt window
    > cd c:\docume~1\%USERNAME%\mydocu~1
    > mkdir mopac
    > cd mopac
    > copy "C:\Program Files\MOPAC\Example data set.mop" h2co.mop
    > "C:\Program Files\MOPAC\MOPAC2009.exe" h2co
    > more h2co.out
  9. MOPAC documentation
    The online manual for MOPAC2007 covers everything in MOPAC2009, except the MOZYME feature designed for linear scaling of larger molecules
  10. Notes:
    • mopac executable MUST be in C:\Program Files\MOPAC
    • The "MOPAC for DOS under any Windows" version is required for WebMO
NWChem 5.0

  1. Request download information from the NWChem website. A URL, username, and password will be faxed to you (typically within one week)
  2. Login to the NWChem download area and download the binary for NWChem 5.0 built for Cygwin:
        nwchem-5.0-CYGWIN-GNU.tgz
  3. Create a nwchem directory, for example, C:\Program Files\nwchem
  4. Use WinZip or an equivalent package to untar and unzip the downloaded files into the nwchem directory. If using WinZip, you MUST turn of the "smart" tar cr/lf conversion option under Options:Configuration:Misc to preserve the unix format (LF line endings) of text files; otherwise, they will be converted to DOS/Windows format (CR/LF line endings)
  5. Download and copy the file cygwin1.dll into C:\Program Files\nwchem\bin\ so that it is in the same directory as nwchem.exe
  6. Run a test job from the command line
    Open a Command Prompt window
    > cd c:\docume~1\%USERNAME%\mydocu~1
    > mkdir nwchem
    > cd nwchem
    > copy c:\progra~1\nwchem\examples\h2o\h2o.nw h2o.inp
    > set NWCHEM_BASIS_LIBRARY=c:/progra~1/nwchem/usr.local.lib.nwchem/libraries/
    > c:\progra~1\nwchem\bin\nwchem.exe h2o.inp >h2o.out
    > more h2o.out
  7. Notes:
    • The scratch directory is the current directory
    • Input files must have "unix" line endings (LF), not "DOS/Windows" line endings (CR/LF)
Firefly (formerly PC-Gamess)

  1. Download the PC-Gamess binary executable appropriate for your hardware
  2. Double-click firefly??.zip
  3. Read and follow the instructions in readme.txt to register and obtain a license key / decryption password.
  4. After receiving the password, double-click the ff??.rar file and use the password to extract all the files into c:\gamess
  5. Extract all the files in samples.zip into c:\gamess\sample
  6. Run a test job from the command line
    Open a Command Prompt window
    > cd c:\docume~1\%USERNAME%\mydocu~1
    > mkdir pcgamess
    > cd pcgamess
    > copy c:\pcgamess\samples\EXAM01.INP
    > copy EXAM01.INP input
    > c:\pcgamess\pcgamess.exe >EXAM01.OUT
    > more EXAM01.OUT
Q-Chem 3.0

  1. Obtain a Q-Chem license
    Q-Chem is a commercial software product, and a license must be purchased from www.q-chem.com. A CD-ROM with the Q-Chem Windows binary will be mailed to the customer, or the Windows binary may be downloaded from www.q-chem.com/download.htm.
  2. Unpack the distribution
    Extract the package using winrar, a trial version of which can be downloaded for free, into c:\progra~1\qchem
  3. Obtain and install license key
    From a Command Prompt, run
    > c:\progra~1\qchem\exe\qcprerun.exe
    which will return
    hostname = ????????
    sid = ??????????
    Email the output of qcprerun.exe along with your order number and registration information (name, institute, group, address, phone, email) to license@q-chem.com.
    You will receive a license file from Q-Chem via email.
    Copy the attached file to
    C:\progra~1\qchem\qcaux\license\qchem.license.dat
    overwriting the distributed license file
  4. Run a test job from the command line
    From a Command Prompt
    > cd c:\docume~1\%USERNAME%\mydocu~1
    > mkdir qchem
    > mkdir qchem\scratch
    > cd qchem
    > copy c:\progra~1\qchem\samples\HF_water.in
    > set QC=c:\progra~1\qchem
    > set QCAUX=%QC%\qcaux
    > set QCSCRATCH=c:\docume~1\%USERNAME%\mydocu~1\qchem\scratch
    > set HOME=%QCSCRATCH%
    > %QC%\qc.bat HF_water.in >HF_water.out
    > more HF_water.out
Tinker 4.2

  1. From the Tinker homepage, download the full archive of the Command Line Excutables for Windows
  2. Extract the executable files into C:\Program Files\tinker
  3. Download the following Force Field Parameter Sets:
    charmm27.prm
    mm2.prm
    mm3.prm
    oplsaa.prm
    and copy them into c:\Program Files\tinker\params
  4. Run a test job from the command line
    Download one or more sets of example files, for example:
    dialanine.key
    dialanine.log
    dialanine.run
    dialanine.xyz
    and copy them into C:\Documents and Settings\%USERNAME%\My Documents\tinker
    Edit the parameters line of dialanine.key to point to
    c:\progra~1\tinker\params\charmm27
    Open a Command Prompt and run a tinker job
    > cd c:\docume~1\%USERNAME%\mydocu~1\tinker
    > c:\progra~1\tinker\analyze.exe dialanine
    and type "E" when prompted for the Desired Analysis Type
WinGamess 2007

  1. 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 Mar. 24 2007 R1 for Microsoft Windows" (or later)
  2. From the email message that you receive, use the username "source" and emailed password to download the WinGAMESS binary executable
  3. Double-click WinGAMESS.current.msi and install to C:\WinGAMESS by accepting suggested defaults
  4. Run a test job using batmaker.exe
    Run C:\WinGamess\batmaker.exe
    Click "Add file to list" button
    Navigate to input file, select a *.inp input file, and click "Open" button
    Click "Save .bat file" button
    Click "Close" button
    Double-click the newly created C:\winGAMESS\jobs.bat file
    After the job completes, view the *.out file in same directory as the input file
  5. Run a test job from the command line
    Open a Command Prompt window
    > cd c:\docume~1\%USERNAME%\mydocu~1
    > mkdir wingamess
    > cd wingamess
    > copy c:\wingamess\tests\exam01.inp exam01.inp
    > del c:\wingamess\temp\exam01.*
    > del c:\wingamess\scratch\exam01.*
    > copy exam01.inp c:\wingamess\scratch\exam01.F05
    > cd c:\wingamess
    > csh -f runscript.csh exam01 07 1 c:\wingamess localhost > c:\wingamess\scratch\exam01.out
    > cd c:\docume~1\%USERNAME%\mydocu~1\wingamess
    > copy c:\wingamess\scratch\exam01.out exam01.out
    > del c:\wingamess\temp\exam01.*
    > del c:\wingamess\scratch\exam01.*
    > more exam01.out
  6. Notes:
    • WinGAMESS must be invoked from the wingamess directory
    • Input files must have "unix" line endings (LF), not "DOS/Windows" line endings (CR/LF)

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