Welcome to vibeplot’s documentation!

Vibeplot presents a new and attractive way to visualize vibrational analysis from density functional calculations (DFT) in two dimensions. It is especially targeted at the chemists. The interface can either be scripted or used interactively with QVibeplot. The idea is to display normal coordinates (converted displacements of the atoms within the molecule) in terms of changes of the internal coordinates.

  • Bond-length changes (stretching) are indicated by coloring the bonds.
  • Angle changes (e.g. like in-plane deformations) are indicated with an arc.
  • Torsion changes (e.g. like out-of-plane deformations) are indicated with Bezier curves pointing towards the atoms concerned.

In any case, the phase is indicated by the color of the marker, the same color indicates the same direction for the change.

QVibePlot: the graphical user interface

QVibePlot is the graphical user interface (GUI) to interact with the vibeplot application programming interface (API).

_images/screenshot.png

Molecules from the free OrbiMol database are provided as a quick starter. They are found in the “File”, “OrbiMol DB molecules” menu of the program.

  • The top-left pane displays options to tune the display of the image.
  • The top-right pane shows the molecule and the visualization.
  • The bottom-left pane displays the list of frequencies available for the molecule loaded.
  • The bottom-right pane represents the spectrum, the currently selected vibration is marked in red. (Here, the CN stretch.)

Installation

QVibePlot for Windows

No installation is necessary for QVibePlot.

Download the latest Windows release from sourceforge, unzip the archive in an empty directory and run QVibePlot.exe from there.

Install from sources

Download the source from sourceforge or clone the git repository

git://vibeplot.git.sourceforge.net/gitroot/vibeplot/vibeplot (read-only)

and run python setup.py install from the root directory.

That will install both QVibePlot and the vibeplot module.

dependencies to the 0.14 series

dependencies to the 0.13 series

Citation and support

To support vibeplot, please cite the publication from the Journal of Chemical Education [laurin2013].

[laurin2013]Laurin, M. QVibeplot: A Program To Visualize Molecular Vibrations in Two Dimensions. J. Chem. Educ. 2013, DOI: 10.1021/ed300554z

Indices and tables