Guides

MOPAC has accumulated a lot of functionality in its over four decades of development, and its online manual contains detailed information about all of its functionality and many intended use cases. However, most usage of MOPAC recorded in the scientific literature is concentrated on a relatively limited set of functionality. These guides are intended to help users learn the proper usage of MOPAC’s most popular features as well as a few of MOPAC’s novel but underutilized features.

Basic usage

the basic use and functionality of MOPAC

Jmol/JSmol visualization

how to set up and use Jmol/JSmol to visualize the output of MOPAC calculations

Periodic systems

additional details for periodic boundary conditions

MOZYME solver

fast solver for closed-shell systems

Protein tools

tools for analyzing and manipulating proteins

Excited states

how to calculate electronic excitations

Application Programming Interface (API)

C-bound API for basic MOPAC calculations