Molecular Modeling Calculations

This tutorial will walk you through several of the types of calculations you can perform using the CAChe molecular modeling package.

This tutorial consists of three parts:

1. Molecular Mechanics Energy Minimization

This tutorial will take you through the application of the CAChe molecular mechanics program to provide an energy minimized structure of your metal complex.

2. Extended Huckel Calculation

This tutorial will take you through the application of the CAChe Extended Huckel program in order to calculate and view some molecular orbitals for your metal complex.

3. ZINDO Calculation

This tutorial will take you through the application of the CAChe ZINDO program in order to calculate and view some molecular orbitals for your metal complex.

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.