Subject: Re: CCL:summary: Computational Chemistry vs Theoretical

From: "Przemyslaw G. Czyryca" <[email-masked]>
Date: Mon, 12 Apr 1999 16:33:45 -0700

>    A good test of "computation" vs "theory" is to imagine what would
> happen if we suddenly had INFINITELY fast and powerful computers (the
> starting point of a discussion in Physics Today some time back).  If
> we had INFINITELY fast and powerful computers that were extremely easy
> to use, computational chemistry would quickly disappear.

I disagree. This example is founded on a statement that we have a
complete, reliable theory of electronic structure and that there are also
reliable, universal algorithms of, say, optimization or TS search.
This is not the case. We are not only limited with lack of CPU power, but
the existing theories are good only within their particular areas of
applicability. Thus the role of a computational chemist is not only
choosing a good compromise between time and accuracy.

Moreover, with INFINITE memory and CPU power we are able to have (i
believe) a system with INFINITE artifical intelligence! Such a system
would also create unemployment for theoretical chemists :-)

Regards,
P.C.