Slide 5 of 17
The Jaguar GUI (Graphical User Interface)’s main window allows you to easily set up your calculation.
The top rows of buttons are general to all calculations, they allow you to read in files, choose output options, specify spin states and change display settings, etc.
One unique feature of Jaguar is behind the “Symm.” button, which identifies the symmetry point group of your input geometry and aligns the molecule accordingly.
The bottom half (below the “Job Name”) of the main window contains buttons that will bring up subsequent windows which allow you to specify the explicit settings of a calculation. For example, the wavefunction choices are arranged in the left three buttons: DFT, Local MP2 and GVB. Not specifying any of these settings will result in the default HF calculation.
The middle three buttons allow you to specify whether you are performing a geometry optimization, and what molecular properties, if any, you would like to compute, as well as settings for evaluating the vibrational spectra.
The three buttons on the right allow you to choose the solvent (not setting the solvent results in the default gas-phase calculation), basis set and fine tune any advanced calculational settings.