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Objectives for the Geometry Optimization Lab Activity

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Geometry Optimization Lab Activity

Geometry Optimization Main Page

Students

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

    Teachers

  • Additional Background
  • Materials
  • Standards
  • First year chemistry curriculum concepts
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    Cartesian Converter Materials

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

    Readings

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  • Atomic Orbitals

    Lab Activities

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

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  • Quick Guide to DISCO Output File

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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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