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Geometry Optimization Lab Activity

Geometry Optimization Lab Main Page

Students

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

    Teachers

  • 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

    Readings

  • 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

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  • SUCCEED's Computational Chemistry

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