Dr. David B Cook's Home Page

This is the Home Page for spider.shef.ac.uk; it is under development so please excuse a somewhat ramshackle presentation for the time being. There may be a few "pointers to non-existent objects" for a while!

The top priority is to provide the support material for "Handbook of Computational Quantum Chemistry" (Dover, 2005)

However, first things first, there are typos in the formula for electron-repulsion integrals over Gaussian basis functions on page 230/231 of the out-of-print Oxford University Press (Hardback, 1998) edition and on page 248/249 of the Dover (Paperback, 2005) edition. Thanks to Simon Kluepfel who was working in Iceland and spotted these typos, I can give a corrected formula for these important integrals. The correct formula is given here as a PDF file. Apologies to anyone who has been misled by the original formula.

The first tool needed is the fweb system for literate programming which is used for almost all of the codes in the book.

In the preparation of the codes, version 1.53 of fweb was used which proved very stable and useful. fweb should build as per the instructions supplied in the archive by John Krommes, the author of the package. There is a more up-to-date version (1.62) on John Krommes' ftp area at the Princeton Plasma Physics Laboratory. The version I used is given as a gzipped tar archive here (I have also included what was the latest version in April 2006--1.62-- here). Please note that the pop-up download window on Microsoft Internet Explorer shows the wrong file extensions for these files but those in the bottom right-hand corner are correct; downloading the files gives the right result!

Generating and installing the package is straightforward and there are instructions provided; put simply, in the case of Linux Fedora Core:

Please be aware that I have made some minor changes to the version supplied originally by John Krommes:

Literate Programming

fweb is an example of a "Literate Programming" tool; for more about literate programming, have a look at the FAQ. There is much more to be found on the internet.

The Source webs from the Book

Most of the source of the fweb files used in the book are in a tar archive here. Just as soon as I can tidy them up to make them half-way decent for presentation, I will put some fweb source for programs to use these programs together with some simple trial data. Remember, however, that these codes are to illustrate the ideas involved in implementing the methods of finite-basis expansion methods in Quantum Chemistry not to be used in any "production" environment!

Additional Material

To follow, when the dust has been blown off.

The Dept. of Chemistry, The University of Sheffield, Western Bank, Sheffield, S3 7HF, UK