Jaguar User Manual Overview

The Jaguar User Manual is intended to help you set up and run ab initio calculations for a variety of methods, parameters, and calculated properties, using the Maestro graphical interface. Jaguar can also be run from the command line—see the Jaguar Command Reference Manual — Contents.

• Running Jaguar From Maestro gives an overview of running Jaguar calculations from Maestro: a sample calculation to run, overview of the Jaguar panel, reading input files, running jobs and batch jobs, and job output.

• Jaguar Capabilities describes the available calculation options, which allow you to specify which properties you want the program to calculate and which methods you want it to use.

• Jaguar Optimizations and Scans describes optimizations of the molecular structure, transition-state searches, and geometry scans.

• Jaguar Workflows describes a set of workflows that calculate properties requiring multiple Jaguar calculations, such as counterpoise-corrected dissociation energies, heats of formation, VCD spectra, Fukui functions, and more.

• Using Jaguar contains suggestions and guidance for using Jaguar.

• The Jaguar pKa Prediction Module gives background on the theory and implementation of pK_a prediction in Jaguar.

• Theory Overview for Jaguar Methods includes information on pseudospectral implementations of local MP2 techniques, and a brief description of density functional theory and the ZORA relativistic method.

If you publish work that uses Jaguar, please use the citation shown on our citation page.