Lab Activities

An Introduction to Z-Matrices



Z-Matrix Main Page


  • Introduction
  • Objectives
  • Background Reading
  • Procedure
  • Questions
  • Further Work
  • References/Support Materials


  • Additional Background
  • Materials
  • Standards
  • First year chemistry curriculum concepts
  • Second year chemistry curriculum concepts

    Cartesian Converter Materials

  • Z-matrix to Cartesian Converter
  • Cartesian Converter Example
  • Help Instructions for the Z-matrix to Cartesian Converter


  • Overview
  • Atomic Orbitals

    Lab Activities

  • Z-matrices
  • Basis Sets
  • Geometry Optimizations
  • Ionization Energies

    Support Materials

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  • Glossary of Terms

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  • Z-matrices help in solving computational chemistry problems. They do so by making it easy to find the cartesian coordinates of each atom in a molecule. These coordinates are used to describe characteristics of their molecule. They are also used to calculate other computational chemistry problems. In this section, you will learn how to create a z-matrix and how to use it to calculate the cartesian coordinates.

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