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Geometry Optimization Lab Activity

Geometry Optimization Main Page

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  • Introduction
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  • Background Reading
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  • 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

  • Overview
  • Atomic Orbitals

    Lab Activities

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

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  • Glossary of Terms
  • Quick Guide to DISCO Output File

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