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Quantum Chemistry

Computational Chemistry & Molecular Modeling

Bibliography of Books and Periodicals on Quantum Chemistry and Related Subjects Published in Russian and Ukrainian [Cyrilic Win-1251] from Personal Library of Yuri and Nataliya Kruglyak: Math | Symmetry - Group Theory - Graphs - Molecular Design | Quantum Mechanics | Atomic Theory | Molecular Quantum Mechanics - Quantum Chemistry and Structure of Molecules - Physics of Molecules and Chemical Reactions | Quantum Biology | Molecular Mechanics and Molecular Dynamics | Periodicals | Reference Books and Reriodicals.

by Center for Computational Quantum Chemistry, University of Georgia, USA

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.

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

Quantum chemistry in Molecular Modeling

by Fred Brouwer, University of Amsterdam, Netherlands | Contents

by Richard F.W.Bader, McMaster University, Canada

| See Contents .

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!

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 | 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


          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 files needed 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.

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

See Program of Practical Exercises in Quantum Chemistry.

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

Computational Chemistry & Molecular Modeling

Introduction to computational chemistry, conventions & terminology by Mike Colvin

| Contents

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

To be continued !

Nataliya and Yuri Kruglyak Personal Info

Contents of Computational Chemistry Freeware/Shareware CD ROM on Sale:

Part A - L Part M - Z

QuantumNet Public Association: Goals and Activity

QuantumNet Association Odessa Site Comments are welcome !

We would like to express our appreciation to Nick Mykhaylov for publishing these pages, Hens Borkent, Sergi Polischuk for permission to use the original image files.

First published September 1, 1997 Corrected and updated September 8, 1997

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