Huckel MO Calculations


This tutorial will walk you through the utilization of the CAChe Extended Huckel MO program for the purpose of generating molecular orbitals for your molecules.

This tutorial consists of two excercises:

  • Huckel MOs for a Simple Ligand.
  • Huckel MOs for a Metal Complex.

    Main CAChe Molecular Modeling Page

    Overview of the CAChe screen
    Building a Ligand
    Building a Metal Complex
    Examples of Chemical Information
    Molecular Mechanics Energy Minimization
    Huckel MO Calculation
    ZINDO Calculation
    MOPAC Calculation
    Molecular Dynamics

    This is a series of molecular modeling tutorials developed by Karen J. Brewer for use in the Chemistry Department at Virginia Tech to assist students with utilization of the CAChe molecular modeling package version 3.9 on a SGI workstation using IBM clients Satellite for Windows 95 version 3.0.
    This page is maintained by Karen J. Brewer