Introduction

GaussView is a graphical user interface designed to help you prepare input for submission to Gaussian and to examine graphically the output that Gaussian produces. GaussView is not integrated with the computational module of Gaussian, but rather is a front-end/back-end processor to aid in the use of Gaussian. GaussView provides three main benefits to Gaussian users.

First, through its advanced visualization facility, GaussView allows you to rapidly sketch in even very large molecules, then rotate, translate and zoom in on these molecules through simple mouse operations. It can also import standard molecule file formats such as PDB files.

Secondly, GaussView makes it easy to set up many types of Gaussian calculations. It makes preparing complex input easy for both routine job types and advanced methods like ONIOM, QST2/QST3 transition structure optimizations, CASSCF calculations, periodic boundary conditions (PBC) calculations, and many more. You can also use GaussView to launch jobs as well if Gaussian is installed on the same computer. Finally, you can define default and named calculation templates—known as schemes—to speed up the job setup process.

Finally, GaussView lets you examine the results of Gaussian calculations using a variety of graphical techniques. Gaussian results that can be viewed graphically include the following:

• Optimized molecular structures.
• Molecular orbitals.
• Electron density surfaces from any computed density.
• Electrostatic potential surfaces.
• Surfaces for magnetic properties.
• Surfaces may also be viewed as contours.
• Atomic charges and dipole moments.
• Animation of the normal modes corresponding to vibrational frequencies.
• IR, Raman, NMR, VCD and other spectra.
• Molecular stereochemistry information.
• Animation of geometry optimizations, IRC reaction path following, potential energy surface scans, and ADMP and BOMD trajectories. Two variable scans can also be displayed as 3D plots.
• Plots of the total energy and other data from the same jobs types as in the previous item.

This book provides a reference to all of GaussView’s features. Each of the program’s features is documented in detail. Items are arranged into several groups based on their general purpose. Within a group, items are arranged in a logical progression, beginning with the simplest, most widely used ones and then progressing to more complex and unusual capabilities. In this online help version, we have broken the text up into several smaller files. You can always use the Previous and Next links at the bottom of each file to read this manual sequentially.

In order to locate the specific information in which you are interested, consult the index for the desired topic or particular dialog. Within this text, palettes and dialogs are referred to by their title text; the names of items within them are set in Blue type. Menu items are indicated by the form Menu=>Item. Buttons are referred to and indexed as the Name button. See the table beginning on page 6 for a list of button names, menu path-button equivalences and keyboard shortcuts.

Several hands-on tutorials on various GaussView features are included in the online help. Select the Tutorials topic from the main help screen in order to access them.