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!
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.
fwebsystem 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:
mv fweb153.tgz fweb153.tar.gz(limited filename formats!!)
fweb153.tar.gzin a suitable place in your filestore
tar xf fweb153.tar
defaults.mk.in; the very last line has been changed so that the latex-related material is put where it is expected to be in Linux Fedora Core 4. The original file is kept in
ratfor.webdo not compile as they are supplied; I have commented out an identical line in both these files whichs seems to be spurious; at least, removing it makes the system build OK and it seems to work. You can compile
fwebwithout the inclusion of
ratforif you do not wish to use this language making my change irrelevant. However, if you do this you will not be able to process the material I have supplied!
fwebwill require an "initialisation file" (
.fweb) to be placed in your home directory (~); the installation procedure provides a default (basic) one; here is the one I used when developing the codes:
+TD +PL +wfwebmac.sty +ykw1000 +i +ybs2000 +Tv +#
fweb is an example of a "Literate Programming" tool; for more about literate programming, have a look at the
There is much more to be found on the internet.
Most of the source of the
fweb files used in the book are in a
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!
To follow, when the dust has been blown off.