Faculty for Chemistry and Pharmacy - Group of Prof. Zipse
 

GaussView

The program GaussView 6.0 by Gaussian Inc. is a tool for inspecting the input and output files generated by Gaussian 16. Earlier versions of GaussView cannot be used with output files generated by Gaussian 16, but GaussView 6.0 may read output files generated by earlier program versions. In order to start the program type:

gv6

on the command line. After the graphical user interface appears, select "Open .. " from the "File" menu. In the resulting popup window, the files contained in a subdirectory are displayed and can be opened by double clicking. By default, all files belonging to known file types (as encoded by the file endings) are shown. Gaussian 16 input files can be read as file type ".com" or ".gjf". In case the input file describes a sequence of calculations with different job steps, an additional pop-up window allows you to select which job step to load.

Upon loading an output file, GaussView displays the information contained in the archive entry at the end of the file. In case of a geometry optimization, the structure shown will be the final structure obtained after optimization. In case no archive entry can be found in the output file, the program will read the last structure in the file. In order to display all the structures contained in the output file select the Open option from the File menu, then select Gaussian Output File in the Open as: box, activate the Read Intermediate Geometries checkbox at the bottom of the window, and enter the name of an existing output file. After closing the window with the Open button, a new window appears displaying the last structure contained in the output file. This new window also sports a green button at the top left corner allowing you to start (and stop) the animation of all structures in the file. At the right side of the green button you can also see a small window displaying the number of the currently displayed structure in the file. When loading of the output file proceeds properly, the Results menu also allows you to select the Optimization option. This yields a new window displaying the energies as well as other usefull information (RMS gradients, internal forces ...) of all structures in the output file as a 2D graph. New input files can be generated by choosing the "Save .. " option from the "File" menu. The supported file types are the most common ones used by Gaussian 16, which also includes the .sdf file type as a very practical cross-platform file type for collections of structures.

New molecules can be build quickly with the options displayed on the Builder panel. Larger substructures can be accessed through the Rings and Group buttons while fragments of peptides and oligonucleotides can be found behind the button with the double helix. Single bonds and atom types can be modified with the Bond and Element buttons while bond and dihedral angles can be adjusted selectively with the Angle or Dihedral buttons.

Various results from calculations with Gaussian 16 can be accessed through the "Results" menu. Even though energies and charge distribution are better obtained directly from the output file, the results of frequency calculations or the shape of molecular orbitals can very nicely be visualized through the options "Vibrations ..." and "Surfaces ...". The vibrational frequencies can be selected from a popup window by mouseclick and the "Start Animation" button, and frequency as well as amplitude of the animated vibration can be set with the Frames/Cycle and Displacement rulers. The information needed for a 3D display of molecular orbitals can best be taken from the binary checkpoint file (file type ".chk") or by loading a "Cube" file specifically generated during a Gaussian run (file type ".cub").

The appearance of all plots can be changed through the appropriate options in the "View" pulldown menu, the options "Show Tags" and "Show Symbols"being the most useful in many cases.

In order to stop the program, choose "Exit" from the "File" menu.

 


last changes: 06.03.2020, HZ
questions & comments to: zipse@cup.uni-muenchen.de