ChemViz

Lab Activities

Further Work for Basis Sets, Functions, and CPU Time Lab Activity:


Home

Basis Sets Lab Activity

Basis Set 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

    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

    Related Links

  • ChemViz
  • Computational Chemistry
  • SUCCEED's Computational Chemistry

    Developers' Tools

  • What's New?
  • Discussion Board
  • Team Members
  • Email the Group


  • Contact Webmaster

  • Run the same calculations on similar molecules with other first-row elements instead of carbon. For example, build a molecule which contains three nitrogens with single bonds and as many hydrogens as needed. Run the geometry optimization and see if your formula for the number of basis sets depending on the atoms involved still fits. Replace Nc, the number of carbons, with Nfr, the number of first-row atoms. Does (a) need to be changed as well?


    Developed by
    Shodor logoThe Shodor Education Foundation, Inc.
    in cooperation with the
    National Center for Supercomputing Applications

    © Copyright 1999-2000 The Shodor Education Foundation, Inc.