Visualize Transition Dipole Moment Panel

dipole

Display transition dipole moments from TDDFT calculations in the Workspace for a selected project entry.

To open this panel, do one of the following:

  • Click the Tasks button and browse to Materials → Quantum Mechanics → Tools → Visualize Transition Dipole Moment
  • Click the Tasks button and browse to Materials → Quantum Mechanics → Molecular Quantum Mechanics → Visualize Transition Dipole Moment

The following licenses are required to use this panel: MS Maestro

  • Using
  • Features
  • Additional Resources

Using the Visualize Transition Dipole Moment Panel

This panel allows you to show the transition moments from TDDFT calculations of excitations along with the parent molecules. The TDDFT calculations can be done with or without spin-orbit coupling: see Jaguar - Single Point Energy Panel and Density Functional Theory for information on setting up the TDDFT calculations.

The transition moments are shown as rods that indicate the orientation of the transition. You can display transition moments for multiple transitions in a given molecule, and color them to distinguish them. If you include multiple molecules in the Workspace you can show transition moments for them all. If the molecules are aligned, you may then be able to compare similar transitions for different molecules, superimposed. To display each molecule separately, you can tile the Workspace (see Tiling the Workspace).

Visualize Transition Dipole Moment Panel Features

Entry option menu

Choose the Workspace entry for specifying information on transition moments and displaying the information in the table.

Browse button

Select the Jaguar output file for the TDDFT calculation on the chosen Workspace entry, to read the transition moments.

Transition table

This table lists the transitions from the TDDFT calculations for the entry chosen from the Entry option menu. Click the column header to sort the table rows by the values in the column.

Show Check boxes for showing or hiding the transition moment in the Workspace as a colored rod.
Color Color buttons for setting the color used for the transition moment in the Workspace. The current color is displayed on the button.
Wavelength (nm) Wavelength in nm for the transition
Oscillator Strength Oscillator strength for the transition (emission).
Rate (s−1) Phosphorescence rate in s−1, corrected for solvent if present. Only present for SOC-TDDFT calculations
X, Y, Z Components of the transition dipole moment
Moment scale slider

Scale the magnitudes of the moment arrows displayed in the Workspace.

Remove All Moments button

Remove all the transition moments from the Workspace. This resets the Show column.

Status bar

Use the Reset button to reset the panel to its default settings and clear any data from the panel. If the panel has a Job toolbar, you can also reset the panel from the Settings button menu.

If you can submit a job from the panel, the status bar displays information about the current job settings and status for the panel. The settings include the job name, task name and task settings (if any), number of subjobs (if any) and the host name and job incorporation setting. The job status can include messages about job start, job completion and incorporation.

The status bar also contains the Help button , which opens an option menu with choices to open the help topic for the panel (Documentation), launch Maestro Assistant, or if available, choose from an option menu of Tutorials. If the panel is used by one or more tutorials, hover over the Tutorials option to display a list of tutorials. Choosing a tutorial opens the tutorial topic.

Tutorials

Related Topics