Heat of Formation Panel

Heat of Formation Panel Features

• Use structures from option menu
• Open Project Table button
• File name text box and Browse button
• Pre-optimize structure option and section
• Energy calculation section
• Job toolbar
• Status bar

Use structures from option menu

Choose the structure source for the current task.

• Project Table (n selected entries)—Use the entries that are currently selected in the Project Table or Entry List. The number of entries selected is shown on the menu item. An icon is displayed to the right which you can click to open the Project Table and select entries.
• Workspace (included entry)—Use the entry that is currently included in the Workspace. Only one entry must be included in the Workspace.
• File—Use the specified file. When this option is selected, the File name text box and Browse button are displayed.

Open Project Table button

Open the Project Table panel, so you can select or include the entries for the structure source.

File name text box and Browse button

Enter the file name in this text box, or click Browse and navigate to the file. The name of the file you selected is displayed in the text box.

Pre-optimize structure option and section

Before calculating the heat of formation, optimize the structure, to find the minimum. You can select a method and a basis set for the optimization. The basis sets available for the pre-optimization include the basis set used for the energy calculation.

Energy calculation section

Select the method used for the energy calculation. Two density functional methods are available, combined with two different basis sets. The smaller basis set, LACVP* (which includes 6-31G* but uses ECPs for Br and I), is used with the pseudospectral method, so it is much faster than the larger basis set, but the results are not quite of the same quality.

Note: LACVP* is used with numd=6 to ensure that the results are the same as with 6-31G*. To run with spherical d functions and this basis set, run deltah.py from the command line and set -k=numd=5.

You can also set the scale factor used when evaluating the zero-point energy from the frequencies, in the text box. The frequencies are calculated at the B3LYP/LACVP* level of theory with the specified scale factor.

Job toolbar

Manage job submission and settings. See Job Toolbar for a description of this toolbar.

The Job Settings button opens the Heat of Formation - Job Settings Dialog Box, where you can make settings for running the job.

Status bar

The status bar displays information about the current job settings and status for the panel. The settings includes 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.

Use the Reset button to reset the panel to its default settings and clear any data from the panel. You can also reset the panel from the Job toolbar.

The status bar also contains the Help button , which opens the help topic for the panel in your browser. If the panel is used by one or more tutorials, hovering over the Help button displays a button, which you can click to display a list of tutorials (or you can right-click the Help button instead). Choosing a tutorial opens the tutorial topic.