Jaguar Capabilities

Jaguar provides a wide range of options for performing different kinds of calculations, for controlling the convergence of calculations, and for controlling the output of calculations. Most of these options can be set in the various tabs of the Jaguar panel. The options that are common to nearly all calculations are set in the following six tabs:

• Input—project entries, charge, spin, symmetry, basis set, theory
• Theory—theory settings for DFT, LMP2, SCF
• SCF—SCF convergence
• Properties—frequencies, surfaces, ESP charges, Mulliken populations, NBO analysis, multipole moments, polarizabilities, NMR shielding constants, VCD spectra
• Solvation—solvent, reference energy
• Output—printout options, output files

Several other tabs can appear in the Jaguar panel according to the task, such as Optimization, Transition State, IRC, Scan, and Reaction. Output options are described in Jaguar Output. The help topics for each of the Jaguar tasks give descriptions of the settings for the tabs included in the panel for the task.

The footnotes in this chapter indicate the Jaguar input file keywords and sections that correspond to settings made in the GUI. If you are working from the GUI, you can ignore these footnotes, but you may find them helpful if you decide to use input files to submit jobs without using the GUI, or if you want to edit keywords directly by using the Edit Job dialog box described in Editing Jaguar Input Files.