IQmol User Guide

• Introduction
  • Installation
  • Overview
• Building Molecules
  • Adding Atoms and Fragments
  • Optimizing Structures Using Molecular Mechanics
  • Symmetrizing Structures
  • Specifying Geometric Parameters
  • Manipulating and Selecting Molecules
  • Adding Additional Conformers
• Running Q-Chem Calculations
  • The QUI
  • The Job Monitor
  • Configuring Servers
• Analyzing Results
  • Molecular Surfaces
  • Plotting Molecular Orbitals From a Checkpoint File
  • Other Orbitals and Densities
  • Exporting Cube File Data
  • Visualizing Cube File Data
  • Orbital Animations
  • Potential Energy Surfaces
  • Vibrational Frequencies
    • Isotopic Substitution
  • NMR Spectra
• Appearance
  • Viewer Camera
  • Clipping Planes
  • Shaders
  • Exporting POV-Ray Files
• Sample Images