GaussView

Author

N/A

Origin

Semichem, Inc.

Version

GaussView 4.1

Official Web Site

http://www.gaussian.com

Brief Program Description

GaussView is a full-featured graphical user interface for Gaussian 03. It can be used to sketch in molecules, set up Gaussian input files and visualise results. GaussView supports all Gaussian 03 features, and it includes graphical facilities for setting up the input files.

Areas of Application

GaussView includes an advanced Molecule Builder that can be used to sketch in molecules as well as reading in standard molecule files such as PDB and CIF files. There is a facility in GaussView for setting up Periodic Boundary Conditions (PBC) calculations, where GaussView will convert your graphically defined unit cell into the appropriate Gaussian input file. A Gaussian Calculation Setup window is available to allow the set up of Gaussian input files with relative ease.

GaussView can visualise Gaussian results by displaying them graphically, including the following:

• Molecular orbitals

• Atomic charges

• Surfaces from the electron density, electrostatic potential, NMR shielding density, and other properties. Surfaces may be displayed in solid, translucent and wire mesh modes.

• Surfaces can be colored by a separate property.

• Animation of the normal modes corresponding to vibrational frequencies.

• Animation of the steps in geometry optimizations, potential energy surface scans, intrinsic reaction coordinate (IRC) paths, and molecular dynamics trajectories from BOMD and ADMP calculations.

Please refer to the Help Files for a list of other features that are available on GaussView.

Implementation and Access

GaussView can be accessed on Magellan interactively by typing the command $CHEM/rungv. Please note that in order to be able to use GaussView, users must have both an X-windows emulator (e.g. Exceed, X11) and OpenGL capability on their machines. OpenGL is an add on support function for the base X-windows system. Linux and other workstations usually support it. It is also available for PC X- windows systems but may have to be purchased separately. Users can check whether they have OpenGL capability using the xdpyinfo command (Mac X11 and Linux will both report GLX).

Machines

Available on Magellan.

Documentation

Please refer to the help menu on GaussView or visit this link (http://www.gaussian.com/g_gv/gvtop.htm) for more information.

There is a Unix-style man page for the local implementation of GaussView, accessible by typing: man rungv .

Literature References

N/A

Specialist Support

Dr Helen Tsui. Address: Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ. Tel: 020 7594 1220 Email: helen.tsui@imperial.ac.uk.

Program Restrictions and Comments

Please note that Gaussian jobs should not be submitted directly from the graphical user interface on Magellan. Jobs should be submitted to the batch queues on Magellan.