# Geometry Optimization Lab Procedure

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Geometry Optimization Lab Activity

Geometry Optimization Main Page

#### Students

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

#### Teachers

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• First year chemistry curriculum concepts
• Second year chemistry curriculum concepts

Cartesian Converter Materials

• Z-matrix to Cartesian Converter
• Cartesian Converter Example
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• Overview
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Lab Activities

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

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• Quick Guide to DISCO Output File

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• In this lab we will be optimizing the geometry of a water molecule. In order to do this, you will need:
1. Waltz Interface on ChemViz
3. Z-Matrix Converter

### Procedure

1. On your spreadsheet, create two columns, one titled "Bond Angle" and the other "Energy." In your "Bond Angle" column, list the angles beginning with 180 degrees and decreasing in increments of 10 until you get to 90 degrees.

2. Next, determine an initial geometry for a water molecule. Do this by first placing the Oxygen atom at (0,0,0) and then determining the initial bond lengths.
3. Put this initial geometry into the Z-Matrix converter and determine the Cartesian Coordinates for your molecule.

4. Now, use the Waltz Interface in ChemViz to calculate the energy of this molecule.
5. Repeat steps 2-4 for different angles ranging from 90-180 degrees in increments of 10 degrees.