Theoretical & Computational Chemistry Links

• Instructional

• Overview of Topics in Computational Chemistry
  Prof. Dr. Hendrik Zipse at Ludwig-Maximilian-Universität
• A Brief Review of Elementary Quantum Chemistry
  David Sherrill, Georgia Institute of Technology
• Theoretical Chemistry Lecture Topics
  Center for Computational Chemistry, University of Georgia
• Tutorial in Basic Ab-Initio Quantum Chemistry
  Australian Computational Chemistry via the Internet Project
• Theoretical Chemistry: a Self-Guided Introduction for College Students
  Prof. Jack Simons, University of Utah
• Simplified Introduction to Ab-Initio Basis Sets,Terms & Notation
  Jan K. Labanowski, Ohio Supercomputer Center
• Hartree-Fock Theory and Configuration Interaction Methods
  Brian C. Hoffman's lectures
• Z-matrix Tutorial
• Bonding - notes by Thomas A. Albright

• General

• Computational Chemistry List (CCL)
• Quantum Chemistry Program Exchange (QPCE)
• EMSL Basis Set Library
• IUPAC Acronyms Used in Theoretical Chemistry
• NIST Chemistry WebBook
• Physical Reference Data

Computational Chemistry & Visualization Software

• Z-matrix to Cartesian Conversion
• Linux Software for Chemistry
• Turbomole
• MOLCAD
• Yet Another extended Huckel Molecular Orbital Package (YAeHMOP)

• ADF Links

• ADF Website
• ADF Documentation
• ADF-LIST Archive

• Gaussian Links

• Gaussian Website
• Gaussian03 Manual

• Visualization & Molecular Modelling

• Molekel
  Problems displaying Gaussian03 structures? Read this.
• Molden
• VRML in Chemistry
• Using VRML in webpages
• Ortep3 for Windows
• Chemical MIME Formats
• MathMol: starting point for those interested in the field of molecular modeling

• Atoms in Molecules (AIM)

• Dr. Bader's AIM Website
• AIM 2000: Win32 AIM software
• AIMPAC: Unix AIM software
• XAIM (Tarragona):  XWindows AIM software
• ADF Utitlites needed to use XAIM

Some material has been taken without permission from Prof. John McGrady's group's web site