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3.1 IQmol

3.1.1 Overview

(May 7, 2024)

The easiest way to run Q-Chem is by using the IQmol interface which can be downloaded for free from www.iqmol.org. Before submitting a Q-Chem job from you will need to configure a Q-Chem server and details on how to do this are given in Section 2.2.2 of this manual.

IQmol provides a free-form molecular builder and a comprehensive interface for setting up the input for Q-Chem jobs. Additionally calculations can be submitted to either the local or a remote machine and monitored using the built in job monitor. The output can also be analyzed allowing visualization of molecular orbitals and densities, and animation of vibrational modes and reaction pathways. A more complete list of features can be found at www.iqmol.org/features.html.

The IQmol program comes with a built-in help system that details how to set up and submit Q-Chem calculations. This help can be accessed via the HelpShow Help menu option.