GaussView 5 Reference Table of Contents

Introduction
Citation
Tutorials
Table of Toolbar Buttons and Menu Paths
GaussView Basics
Molecules, Molecule Groups and Views
Customizing MultiView Windows
Animating Multiple Structures
Using the Mouse
GaussView Menus
GaussView Tips

Working with Molecules
Placing Elements and Fragments
The Element Fragments Palette
The R-Group Fragments Palette
The Rings Palette
The Biological Fragments Palette
Inquire Mode
Semichem SmartSlides
The Bond SmartSlide
The Angle SmartSlide
The Dihedral SmartSlide
Adding and Deleting Valences
Invert About Atom (Mirror Invert
Cleaning Structures
Rebonding Structures
Imposing Symmetry
All About Selections: From Atoms to Fragments, Residues, Chains and Beyond
Selection Keystrokes in View Windows
Selecting with the Atom List Editor and Similar Tools
Using the Atom Group Editor
The Atom Selection Editor

Advanced Building Features
Using a Custom Fragment Library
The Atom List Editor
Assigning MM Charges
Using Sublist Filters
Defining Isotope Masses and Isotopologues
PDB Residue Editor
PDB Secondary Structure Editor
The Connection Editor
The Redundant Coordinate Editor
Specifying ONIOM Layers
Layer Selection by PDB Residue
The Molecular Orbital (MO) Editor
Building Periodic Systems with the Crystal Editor
Specifying Fragment Placement Behavior

Opening, Displaying and Saving Molecules and Views
Centering the Molecule
Viewing Optional Display Items
Molecule Positioning Tools
Molecule Display Formats
Customizing Display Colors
Adding and Synchronizing Views
Selecting View Windows
Pasting Molecules into the View Window
Adding a Model
Opening Existing Models and Other Files
Saving Molecules
Printing
Capturing Images and Saving Image Files
Saving Movies
Saving Plot and Spectrum Images

Setting up and Running Gaussian Jobs
The Gaussian Calculation Setup Window
The Job Type Panel
The Method Panel
The Title Panel
The Link 0 Panel
The General Panel
The Guess Panel
The NBO Panel
The Solvation Panel
The PBC Panel
The Additional Input Panel
Special Considerations for Various Job Types
Transition Structure Optimizations
Calculations on Polymers, Surfaces and Crystals
Multi-Layer ONIOM Calculations
Specifying CASSCF Active Spaces Using Guess=Permute
Modifying Redundant Internal Coordinates (Geom=ModRedundant)
Freezing Atoms During Geometry Optimizations
Normal Modes for Frequency Calculations (Freq=SelectNormalModes)
Calculating NMR Spin-Spin Coupling: NMR=(SpinSpin,ReadAtoms)
Specifying Fragment-Specific Charges and Spin Multiplicities
Setting Defaults for Gaussian Jobs
Defining Calculation Schemes
The Quick Launch Feature
Viewing and Controlling Gaussian Jobs
Specifying How the Gaussian Program is Executed

Viewing Gaussian Results
Calculation Summary
File Stream Viewer
Displaying Atomic Charges
Displaying Surfaces and Contours
Generating Cubes
Displaying Surfaces
Mapped Surfaces
Customizing Surface Displays
Displaying Contours
Define Plane
Displaying Vibrational Modes and IR/Raman Spectra
Running FreqChk
Viewing the Spectrum
Comparing Spectra for Isotopologues
Frequency-Dependent Calculation Results
Displaying NMR Spectra
NMR Spectra
Displaying UV-Visible Spectra
Optimization Plots
IRC Plots
Scan Plots
Viewing 3D Plots of 2-Variable Scan Calculations
Trajectory Plots
Plotting Additional Properties
Manipulating and Customizing Plots and Spectra
Saving Plot Data

GaussView Preferences
Building
Charge Distribution
Clean Controls
Colors
Desktop (Windows only)
Display Format
General Panel
Molecule Panel
Text Panel
Surface Panel
File/Directory
Gaussian Setup
Icons
Image
Job Setup
Movie
Printing
Vibrations
Window Behavior

 


Last update: 23 April 2013