Please do not run GaussView directly on the login node. To run GaussView, please first start an interactive session using the xqlogin command, once the prompt on an interactive node is returned, load the gaussian module, source g09.profile, and then start GaussView, as described below. GaussView replaces them. Now we have H2F as opposed to H2O. This same principle can be used for making all sorts of other molecules. We simply pick the right structure and then replace atoms. For example, lets make a nice diethyl peroxide. ¥ Open the R-group menu and choose n-propyl, then click on the bluish screen. In this lecture at the 2014 summer school at the Max Planck Institute for Chemical Energy Conversion Frank Wennmohs introduces ORCA. He describes the install. An X11 service is not installed by default, but one is available for installation on the OS distribution disks as an add-on. An alternative would be to install the XQuartz version. Make sure the X11 application is running and connect to the cluster using:% ssh -X -Y username@remote.host.tdl From Windows.
Gaussian
The following download links are password protected. Gaussian is available for no charge to Penn Chemistry researchers (click here for password request only if you are a Penn Chemistry researcher). The installation instructions are in a readme file and it is recommended that you have experience with Linux/UNIX to be able to install it. If you do not have such experience, you may access a pre-installed version of Gaussian 16 using a GPC WebMO account. All other Penn researchers (PennMed, SEAS, Nursing, Wharton, etc) can obtain Gaussian for $250 per user per version by contacting help@chem.upenn.edu. Non-Penn researchers should contact Gaussian.com for their own license.
Gaussian for Mac
- Gaussian 16 OS X versions (GaussView 6.016 with A.03 64-bit)
Gaussian for Linux
- Gaussian 16 A.03 Linux binary versions (Intel IA32, IA64, x86-64 legacy CPUs)
Gaussian for Windows
Support
- How can I have GaussView on my Mac look at Gaussian results from the GPC?
Please refer to this document for details. - Where can I learn more about GaussView?
Please refer to this page for details. - Where can I learn more about Gaussian16?
Please refer to this page for details. There is also a textbook you can order here. If learning from videos is your thing, go here. - Where may I learn more about the various basis sets available in Gaussian?
Please refer to this page for details. - What the heck is a DFT, or Density Functional Method?
Please refer to this page for details.
About
GaussView is the latest iteration of a graphical interface used with Gaussian. It aids in the creation of Gaussian input files, enables the user to run Gaussian calculations from a graphical interface without the need for using a command line instruction, and helps in the interpretation of Gaussian output (e.g., you can use it to plot properties, animate vibrations, visualize computed spectra, etc.).
an electronic structure package capable of predicting many properties of atoms, molecules, and reactive systems e.g.
• Energies
• Structures
• Vibrational frequencies
utilizing ab initio, density functional theory, semi-empirical, molecular mechanics, and hybrid methods.
Types of Calculations
• single point energy and properties (electron density, dipole moment, …).
• geometry optimization.
• frequency.
• reaction path following
Building with GaussView
• Instead of typing all the coordinates, theory, basis set, etc., we can use GaussView.
• The calculation is specified by pointing and clicking to build the molecule, and using pull-down menus to select the calculation type, level of theory and basis set.
• GaussView generates the Gaussian input file, and can run Gaussian without ever returning to the Unix prompt.
• GaussView can also be used to read Gaussian output files and visualize the results.
Installation Of Gaussview 630
Download
GaussView Software is distributed as a free software under the terms of the GPL. The current version for Windows operating systems can be downloaded here.
Gaussview 5
Citation
The preferred way to cite GaussView software is :
GaussView, Version 6.1, Roy Dennington, Todd A. Keith, and John M. Millam, Semichem Inc., Shawnee Mission, KS, 2016.