Product Information
Last update: 31 July 2007

 

What’s New in GaussView 4?

Features for Examining and Building Molecules

GaussView Version 4 contains many new features designed to make building and examining molecules easier and more efficient.


Modifying Molecular Symmetry: In addition to the existing features for imposing point group symmetry on a molecular structure, GaussView 4 includes the ability to invert the symmetry of an entire molecule (illustrated in the center image below) and to invert the symmetry about a selected atom. The rightmost illustration shows the result of the second kind of transformation, using the indicated carbon atom, along with the icon used to access this feature.


Viewing Stereochemistry Information: GaussView can indicate the stereochemistry for stereoisomers and enantiomers, as in the following example with Ritalin's RR form:


Enhanced Custom Fragment Libraries: GaussView 4's custom fragment library facility has been enhanced and made easier to use. Multiple fragment libraries are supported, and existing molecules can be added to the current library. In this illustration, we see part of the Project 24 fragment library. The currently selected fragment is Helicene, which appears in the active fragment window in GaussView's main window.

Note that items from the current fragment library can be selected quickly using the popup menu in the GaussView toolbar when the fragment library icon is active (the orange book and molecule just to the left of the popup menu). In fact, this popup provides a quick method for selecting an item from whatever builder palette is currently active.


Positioning Toolbar: The new positioning tools available in GaussView 4 are illustrated in the window below. You can use them to easily and precisely manipulate the orientation and position of the molecule in the view.


Convenient Context Menus: Right clicking in any molecule view now brings up a context menu providing rapid access to GaussView features. The illustration below shows the context menu that appears in normal view windows; it provides access to the normal application menu structure via simple mouse actions. Appropriate items appear in the context menus presented in other molecule, plot and spectra and surface display areas.

Running Gaussian Jobs

Two new features are provided which will enable you to rapidly set up and initiate Gaussian calculations.


Calculation Schemes: GaussView 4 allows you to specify defaults for the various aspects of a Gaussian calculation (job type, method, basis set, and so on). In addition, you can define multiple calculation schemes which serve as templates for potential calculations. You can apply the settings in a scheme from the Gaussian Calculation Setup dialog (the field is located at the bottom of the dialog). In this example, we are applying a scheme named ROA Study. Simply selecting the scheme from the list applies the predefined job type (Freq=ROA) and model chemistry to the current molecule.

Quick Launch: This feature allows you to initiate a calculation using the default job settings (or those from a selected calculation scheme) without opening the Gaussian Calculation Setup dialog. You can save the input file prior to running the job, or begin the job immediately using temporary files that GaussView creates automatically. The illustration above starts a ROA Study job for the current molecule using temporary files, a process which requires only 2 mouse clicks. Once such a job has finished, you can choose to save the input and output files associated with it.

Visualizing Gaussian Results

GaussView 4 includes several new capabilities for visualizing the results of Gaussian calculations.


3D Plots of 2-Variable Scan Results: GaussView 4 plots the data from these calculations as three dimensional surfaces, as in the following example for the indicated structure (the scan variables were the C-Methyl bond length and the C-N-C bond angle). This plot can be rotated and zoomed using normal mouse actions. Clicking on any of the points in the plot will make the corresponding frame in the molecule group active. The plot image and data can also be saved to external files.


Contours: Molecular orbitals, electron densities, electrostatic potentials and other volumetric data can be visualized as contours and as surfaces. An example for spiroselenurane is displayed below at the left. This feature is highly customizable. For example, you can specify the plane into which the contour should be projected. For example, in the upper right dialog, we are defining the contour plane as that of the ring and the three central atoms. The resulting contour is illustrated at the lower right.


UV-Visible Spectra: GaussView 4 can now display the spectra from excited state calculations.


Dipole Moment Vector: The atomic charges display facility can now also display the dipole moment vector. For example, the display below shows this vector, as well as coloring the atoms by atomic charge and displaying each charge's numeric value. Note that the text font, size and color have all be customized via the Display settings.


Support for Frequency-Dependent Calculations: Vibrational data can now be displayed for each specified frequency computed during frequency-dependent calculations. The desired frequency is selected from a popup menu which is added to the standard Display Vibrations dialog for such calculations.


Plot Additional Properties: Additional molecular properties can be plotted for calculations whose results include multiple structures (e.g., geometry optimizations). The example below illustrates the dialog for creating an additional plot and the resulting output. In this case, we have plotted the value of a specific dihedral angle over the course of a geometry optimizaiton.


Customize Plots and Spectra: In addition to the ability to zoom in on a portion of a plot or spectrum (illustrated below), GaussView 4 also allows you to modify many plot properties: invert the axes, scale the data, and the like. You can also export the data to an external file or save the plot as an image file.


Save Movies: GaussView 4 can save molecule sequences as GIF animations. You can also choose to save the individual frames as separate image files in a single operation.

GaussView Tips


Tips: GaussView 4 includes a Tip facility which provides helpful information for using the program most effectively. You can choose to have a tip displayed automatically each time the program starts (this feature is initially off). An example tip is illustrated below:

Related Links