CompuServe Messages

Richard, I don't think I can really say anything about the new types of computational methds we will have in the coming releases: partly because stuff for the next release has to wait for formal announcments and partly because we haven't made the decisions yet for further down the road. I can, however, add a few things about ab initio codes. The major programs are university-written. The biggest player is Gaussian, (John Pople's group at Carnegie Mellon) whose Gaussian92 (current version) is probably the most sophisticated code around for ab initio calculations. It does a remarkable range of different types of calculation. It is cheap (but not free) to academics and I believe less cheap to industrial users. It is text-input based, although some people have a graphical front end to it for a large amount of money. GAMESS (pronounced Games) comes from north Dakota State University, and is free but not public domain, I think. Functionality is similar to Gaussian but not so extensive, and usability is harder. CADPAC from Cambridge University has its own strengths and weaknesses compared to Gaussian, but I don't know its pricing (if any). The only commercially-written ab initio program I am aware of is Spartan, from Wavefunction Inc.. It has a subset of the capabilities of Gaussian and co, but does have a strong graphical component to it. Some of the ab initio stuff does require Craydays. More and more calculations, however, are becoming as routine as semi-empirical and not too much more expensive in terms of time (but still some). It is a bit like molecular dynamics: you can do useful stuff in short times on small machines, but there will always be some people who want to do massive calculations and spend massive amounts of money. Tom