Description

Gaussview Download Mac. Non-commercial, for academic & research purposes only. Gaussview software, free download Cnet Support, Documentation, and Training Gaussview software, free download 2012. For additional training and tutorials, visit the NYU HPC wiki. For additional support, email hpc@nyu.edu or submit a request form to schedule a. University has site licences for Gaussian 09 for Linux and Mac. 09 gaussian 09 free download with crack. Kaleidagraph mac download crack. Gaussian 09 free with crack. A changes in width of the first crack in the. Gaussian 09 Rev D 01 Em64t Torrent Nuendo 6 Full Free. Trusted Windows (PC) download GaussView 6.0.16. Virus-free and 100% clean download. Get GaussView alternative downloads.

Gaussview 5 Mac Download

Gaussian is a general purpose electronic structure package for use in computational chemistry. It can predict properties of molecules and reactions including: molecular energies and structures, energies and structures of transition states, vibrational frequencies, IR and Raman spectra, thermochemical properties, bond and reaction energies, reaction pathways, molecular orbitals, atomic charges, multipole moments, NMR shielding and magnetic susceptibilities, vibrational circular dichroism intensities, electron affinities and ionization potentials, polarizabilities and hyperpolarizabilities, and electrostatic potentials and electron densities.
GaussView is a graphical user interface designed to be used with Gaussian to make calculations easier, quicker and more efficient.

Highlights: Powerful computational chemistry package.

Availability and Setup

Gaussian 09 and Gaussian 16 are available on the Shared Computing Cluster (SCC). Both versions are only available to Boston University faculty, students and staff. An application for getting access to Gaussian must be submitted and approved before one can start using the product; this requires logging in with your BU login ID and Kerberos password. You can tell if you have been approved to use Gaussian now or in the past by running the command groups and seeing if gaussian is listed. Wait a few hours after you submit the application to check this, however.

Once you have been approved to run Gaussian, the command to run Gaussian 09 is g09 on scc1.bu.edu. To run Gaussian 16, you need to also load the module for it by running module load gaussian/16.A.03 and then you can run g16.

GaussView is also available and the command to run it is gv. This will run the Gaussian 16 version if you have loaded the module above.

While GaussView can be easily started on the command line, Gaussian requires the following:

1. Creating a Gaussian input file describing the desired calculation.
2. Initializing program execution, in either interactive or batch mode.

Here is a sample input file for your reference. Please note that there must be a newline at the end of your input file in order for it to be processed correctly.

Once all input and resource specifications are prepared, Gaussian may be run interactively using one of two command styles:

An easier way to run Gaussian is through a shell script. Here is a sample execution script for your reference. This script will properly set up Gaussian to use the local scratch space of the machine it is running on.

If you want to run Gaussian in parallel, you will need to modify your shell script and your Gaussian input file. Here is modified input file that sets the nproc keyword to 4, and here is the corresponding shell script that set’s the parallel environment to omp, for shared memory execution, and 4 cores. The value of nproc should match the value given to the -pe omp flag.

Longer running jobs should be submitted to the batch system. Consult the Submitting your Batch Job page for details.

Using Gaussian and GaussView

Experienced users can find all related Gaussian files at /usr/local/apps/gaussian-09/bin/ and /usr/local/apps/gaussian-16.A.03/bin/.

Additional Help/Documentation

Online, you can visit the Gaussian WWW site which includes information such as a FAQ, release notes, product information and more.

A user reference for the Gaussian 16 version can be found here.

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 Mac OS X 10.5.

MOPAC 7

1. Obtain the MOPAC 7 binary
   MOPAC 7 is public domain and the pre-compiled binary code mopac7.exe.tar.gz can be obtained from the WebMO website
   
2. Uncompress MOPAC 7 binary
   Open your download directory in Finder and double-click the mopac7.tar or mopac7.exe.tar.gz file to uncompress mopac.exe. If this does not occur automatically, open a terminal session and uncompress mopac.exe manually
   
   $ cd {download_dir}
   $ tar xf mopac7.tar
   or
   $ tar xzf mopac7.exe.tar.gz
   
3. Install MOPAC 7 binary
   From a terminal session
   
   $ sudo bash (enter password)
   # mkdir -p /Applications/chemistry/mopac7
   # cd /Applications/chemistry/mopac7
   # cp -p {download_dir}/mopac.exe
   # chown root:admin mopac.exe
   # exit
   
4. Configure WebMO to use MOPAC 7 as a computational engine
   
   • Login to WebMO as user 'admin'
   • Click 'Interface Manager' to enable the interfaces to any computational chemistry packages that you have installed on your system
   • Click the 'Enable Inerface' icon for MOPAC
   • Click the 'Edit Interface' icon to configure the MOPAC interface
   • Edit entries as follows and click Submit
     • Mopac Version: Mopac 7
     • Mopac path: /Applications/chemistry/mopac7/mopac.exe
     • External parameter dir:
   • Click 'Return', 'Return to Admin', and 'Logout' to exit the WebMO administration pages
5. Login as a WebMO user, and run a test job using MOPAC as the computational engine

MOPAC 2009

1. Request license (free for academic use) from MOPAC 2009 website:
   http://www.openmopac.net/download-c.html
   A license of the form 12345678a12345678 will be sent to you in an email message
   
2. Download MOPAC2009 for Macintosh (MOPAC2009_for_Macintosh.zip) from
   http://www.openmopac.net/Download_MOPAC_Executable_Step2.html
   
3. Install MOPAC2009 binary
   From a terminal session
   
   $ cd {download_dir}
   $ mkdir mopac2009
   $ cd mopac2009
   $ unzip ../MOPAC2009_for_Macintosh.zip
   $ sudo bash (enter password)
   # mkdir -p /Applications/chemistry/mopac
   # cd /Applications/chemistry/mopac
   # cp -p {download_dir}/mopac2009/MOPAC2009.exe .
   # chown root:admin MOPAC2009.exe
   # chmod 755 MOPAC2009.exe
   # xattr -d com.apple.quarantine MOPAC2009.exe
   
4. Install MOPAC2009 license
   
   # export MOPAC_LICENSE=/Applications/chemistry/mopac/
   # /Applications/chemistry/mopac/MOPAC2009.exe {license}
   
   (press {Return} twice, type 'Yes', and press {Return} as prompted, which creates the file password_for_mopac2009)
   
5. Run a test job from the command line
   
   $ cd ~
   $ mkdir -p test/mopac2009
   $ cd test/mopac2009
   $ cp -p {download_dir}/mopac2009/Example data set.mop h2co.mop
   $ export MOPAC_LICENSE=/Applications/chemistry/mopac/
   $ /Applications/chemistry/mopac/MOPAC2009.exe h2co.mop
   $ more h2co.out
   
6. Configure WebMO to use Mopac 2009 as a computational engine
   
   • Login to WebMO as user 'admin'
   • Click 'Interface Manager' to enable the interfaces to any computational chemistry packages that you have installed on your system
   • Click the 'Enable' button for Mopac
   • Click 'Edit' to configure the MOPAC interface
   • Verify that the entries are correct; if necessary, edit entries and click Submit
     • Mopac Version: Mopac 2009
     • Mopac path: /Applications/chemistry/mopac/MOPAC2009.exe
     • External parameter dir:
   • Click 'Return', 'Return to Admin', and 'Logout' to exit the WebMO administration page
7. Login as a WebMO user, and run a test job using MOPAC as the computational engine
8. MOPAC documentation
   The online manual for MOPAC2007 covers everything in MOPAC2009, except the MOZYME feature designed for linear scaling of larger molecules
   

GAMESS

1. Request a copy of the GAMESS binary
   Visit the GAMESS homepage, click 'How to get GAMESS', click 'obtaining GAMESS', click 'I agree to the above terms', enter your email address, choose the pre-compiled distribution for 'GAMESS version Mmm DD, YYYY R# for MacOS X', and click 'Submit Request'. An email with download instructions will be sent to you.
   
2. Obtain the GAMESS binary
   Download the pre-compiled binary file appropriate for your CPU, e.g., gamess-OSX.Current.x86-64.tar.gz for a 64-bit x86 processor, using the username 'source' and the password in the email message that you received
   
3. Safari will automatically uncompress the archive. If not, open a terminal session and uncompress the downloaded file manually
   
4. Install GAMESS binary
   From a terminal session
   
   $ sudo bash (enter password)
   # mkdir -p /Applications/chemistry
   # cd /Applications/chemistry
   # tar xvf /{download_dir}/gamess-OSX.Current.x86-64.tar
   # chown -R root:admin gamess
   
5. Note Mmm DD YYYY version of GAMESS
   
6. Add a symbolic link to the gamess binary
   
   # cd gamess
   # ln -s gamess.*.x gamess.00.x
   # exit
   
7. Configure WebMO to use GAMESS as a computational engine
   
   • Login to WebMO as user 'admin'
   • Click 'Interface Manager' to enable the interfaces to any computational chemistry packages that you have installed on your system
   • Click the 'Enable Inerface' icon for GAMESS
   • Click the 'Edit Interface' icon to configure the GAMESS interface
   • Edit entries as follows and click Submit
     • Gamess Version: Mmm DD YYYY
     • Gamess directory: /Applications/chemistry/gamess
     • Gamess binary: gamess.00.x
     • Ddikick binary: ddikick.x
   • Click 'Return', 'Return to Admin', and 'Logout' to exit the WebMO administration pages
8. Login as a WebMO user, and run a test job using GAMESS as the computational engine

GAUSSIAN 03

Gaussian View 6

1. Obtain Gaussian 03 binary
   Gaussian 03 is a commercial software product and must be purchased from Gaussian, Inc. Both source code and pre-compiled binary versions of Gaussian 03 are available. Please visit the Gaussian website for information about purchasing a 32-bit or 64-bit binary version of Gaussian 03 for Mac OS X.
   
2. Setup gaussian group and add authorized users to this group
   Select Apple: System Preferences...: Accounts
   Click the lock in the lower-left to make changes, and enter an administrator name and password
   Click the + button, select New Account: Group, and enter Name: gaussian
   Click Create Group
   With the gaussian group highlighted, check the user accounts that are permitted to run gaussian, e.g., smith
   Click the lock in the lower-left corner to end making changes
   Add the webserver user (www in OS X 10.4, or _www in OS X 10.5) to the gaussian group. This must be done manually using terminal (Applications/Utilties/Terminal) because the webserver is not an ordinary user.
   In OS X 10.4,
   
   $ sudo dscl . -merge /Groups/gaussian GroupMembership www
   
   or in OS X 10.5,
   
   $ sudo dscl . -merge /Groups/gaussian GroupMembership _www
   
   Note: group permissions can be verified from terminal with
   or
   
   $ id -p _www
   
3. Copy binary distribution from CD-ROM
   Create the new folder /Applications/chemistry
   Insert CD-ROM
   Copy /tar/*.TAZ from CD-ROM into /Applications/chemistry
   Eject CD-ROM
   
4. Extract files and change permissions
   Run /Applications/Utilities/Terminal
   
   $ sudo bash
   # cd /Applications/chemistry
   # tar xzvf *.TAZ
   # chown -R root:gaussian g03
   # exit
   
5. Optionally, setup gaussian environment and run a test job from terminal
   
   $ cd ~
   $ mkdir g03
   $ cd g03
   $ vi g03setup.sh
   export g03root=/Applications/chemistry
   export GAUSS_SCRDIR=/tmp
   source $g03root/g03/bsd/g03.profile
   $ cp -p /Applications/chemistry/g03/tests/com/test001.com test001.com
   $ cp -p /Applications/chemistry/g03/tests/ia64/test001.log test001.log.ia64
   $ source g03setup.sh
   $ g03 < test001.com > test001.log.osx
   $ tail test001.log.ia64
   $ tail test001.log.osx
   
6. Configure WebMO to use Gaussian03 as a computational engine
   
   • Login to WebMO as user 'admin'
   • Click 'Interface Manager' to enable the interfaces to any computational chemistry packages that you have installed on your system
   • Click the 'Enable' button for Gaussian
   • Click 'Edit' to configure the Gaussian interface
   • Verify that the first two entries are correct:
     • Gaussian Version: Gaussian 03
     • Gaussian root directory: /Applications/chemistry
   • Click the 'Suggest' button to fill the remining entries
   • Click the 'Submit' button for the changes to take effect
   • Click 'Return', 'Return to Admin', and 'Logout' to exit the WebMO administration page
7. Login as a WebMO user, and run a test job using Gaussian as the computational engine