Basic Theory 

A Brief Review of Elementary Quantum Chemistry by C.David Sherrill, University of California, Berkeley, USA | See Contents

Calculating Infrared Intensities by Jeff Stephens | See Contents

The Born - Oppenheimer Approximation by C.David Sherrill, University of California, Berkeley, USA

Introduction to Integral Calculations by Justin T.Fermann | See Contents

An Introduction to Relativisitic Electronic Structure Theory in Quantum Chemistry by C.Brian Kellogg | See Contents

Permutational Symmetries of One- and Two-Electron Integrals by C.David Sherrill, University of California, Berkeley, USA

 Hartree-Fock and Configuration Interaction 

Hartree - Fock Approximate Molecular Orbital Theory by Justin T.Fermann | See Contents

An Introduction to Configuration Interaction Theory by C.David Sherrill, Center for Computational Quantum Chemistry, University of Georgia, USA | See Contents

Derivation of the Hamiltonian in Terms of Unitary Group Generators by C.David Sherrill, Center for Computational Quantum Chemistry, University of Georgia, USA

The First-Order Interacting Space by C.David Sherrill | See Contents

Some Comments on CI Natural Orbitals by C.David Sherrill

Some Comments on the Davidson Correction by C.David Sherrill, University of California, Berkeley, USA

Some Comments on Multi-Reference CI (MRCI) by Justin T.Fermann and C.David Sherrill

The MULTIREF Program by C.David Sherrill | See Contents

 Coupled-Cluster and Many-Body Perturbation Theory 

Perturbation Theory by Gregory S. Tschumper, Center for Computational Quantum Chemistry, University of Georgia, USA

The Normal Ordered Hamiltonian by T.Daniel Crawford

An Introduction to Coupled Cluster Theory by T.Daniel Crawford | See Contents

The Second Quantization Symbol Manipulator by Curtis Janssen of Sandia National Laboratories, USA derives equations using the second quantization formalism | See Contents

 Programming Lectures 

Some Comments on (Computer Implementation) of Loop Structure by Justin T.Fermann

Computational Scaling of the Configuration Interaction Method with System Size by C.David Sherrill, University of California, Berkeley, USA

Some Comments on Orbital Indexing by C.David Sherrill, Center for Computational Quantum Chemistry, University of Georgia, USA | See Contents

Links to These CCQC Lecture Notes in dvi Format include also Slater's Rules. These .dvi files may be converted to Postscript using the dvips or dvi2ps utilities. Go to Netscape Browser Plug-In Finder to choose one appropriate for you. 

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Mike Colvin's Quantum Chemistry Class 

by Michael Colvin at Cornell Theory Center, Cornell University, USA and at Scientific Computing Department, Sandia National Laboratories, USA.
 

Quantum Chemistry Tutorials:

 

Introduction to computational chemistry, conventions & terminology | Contents

Introduction to Quantum Chemistrty | Contents

Introduction to ab initio quantum chemical methods | Contents

Derivation of the Hartree - Fock equations | Contents | Postscript version is available!

Overview of dielectric continuum methods for calculating solvation effects | Contents

Bibliography for these notes | Contents

Interactive Quantum Chemistry  Laboratories | Contents 

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Quantum chemistry in Molecular Modeling  by Fred Brouwer, University of Amsterdam, Netherlands | Contents 

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by Richard F.W.Bader, McMaster University, Canada | See Contents 

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  Chemistry by Foss Friedman-Hill, Sandia National Laboratories, USA   Do Gaussian'92  Calculations Yourself ! Click Here to try the same calculations using Massively  Parallel Quantum Chemistry(MPQC), an object-oriented QC code by Ed Seidl and Curt Janssen. Click Here to try the experimental Java (TM) interface to the Gaussian by Gaussian, Inc. Computations will be performed by MPQC. To use this interactive link, you must be running Netscape Navigator v 2.0, or another browser implementing the JDK 1.0 Java API. Click Here to use the original CGI-based version of this applet. Guide to the Complex Structure of : You will get an "active image" of a water molecule - click on a part of the molecule to get a description. Click here for an odd way to view a rotating water molecule over the web! 

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Gaussian-94/3G, MNDO, AM1, PM3 Interactive Interface
by Graeme Cross &  Brian Salter-Duke
with hydrogen molecule as a very simple example
of submitting jobs to Gaussian, and also a test-bed for
an interactive Gaussian interface 

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  Look at Graeme Cross Huckel molecular orbital theory with interactive interface by Kieran Lim, Deakin University. The calculations are performed using a web "forms" interface to a program written by Brian Salter-Duke. As an alternative, a interface to Kieran's program is also provided. | Contents 

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          Swiss-Model : 

An Automated Knowledge-based Protein Modelling Server, 

Geneva Biomedical Research Institute,
Glaxo Wellcome Research and Development S.A., Switzerland | Contents

You may access Swiss-Model from here and submit your requests through these forms:

• First Approach mode Allows you to determine if a particular sequence  can be modelled. If this is possible, you will get a first model for it, as well as the filesneeded for the Optimise mode.

 

• Optimise mode Allows fine tuning of the modelling performed in the First Approach mode.

 
• GPCR/7TM mode Interface to the G-protein coupled receptor modelling mode of the server.  

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Practical exercises for the quantum chemistry course Quantenchemie II by Swiss Center for Scientific Computing, Zurich. 

  See Program of Practical Exercises in Quantum Chemistry. 

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Welcome to the World of Physical Chemistry

by The Wilson Group, University of California, San Diego, USA 

          See Contents of Quantum Mechanics

See Contents of Spectroscopy

          See Contents of Molecular Dynamics  

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Computational Chemistry & Molecular Modeling 

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Introduction to computational chemistry, conventions & terminology by Mike Colvin |  Contents  

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Computational Chemistry and Organic Synthesis by Hens Borkent,  | Contents  



 Numerous links in this section are not all tested. Please, send corrections 

The Richest Chemistry Site

Chemistry Index at Department of Chemistry, Free University of Berlin,

Germany | Contents and Miscellaneous Chemistry Site Index | Contents

WWW Computational Chemistry Resources by CAUT Computational

Chemistry project | Contents with interfaces for search engines  



WWW Chemistry Sites by Hens Borkent 



Links to computational chemistry resources by Curtis Janssen | Contents 



 Standardization of computational chemistry software by Quantum Theory Project,

 An Institute for Theory and Computation in Molecular and Material Sciences | Contents 



 Contents of Computational Chemistry Freeware/Shareware CD ROM:

 Part A -  L  Part M - Z 



QuantumNet Public Association: Goals and Activity

QuantumNet Association Odessa Site