Lab Activities

Objectives for the Geometry Optimization Lab Activity


Geometry Optimization Lab Activity

Geometry Optimization 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

  • Interactive Tools
  • Glossary of Terms
  • Quick Guide to DISCO Output File

    Related Links

  • ChemViz
  • Computational Chemistry
  • SUCCEED's Computational Chemistry

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    1. To understand what a geometry optimization is and why computational chemists must use optimizations.

    2. To optimize the geometry for a water molecule using a spreadsheet, the Z-Matrix converter, and the Waltz interface.

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