an eminent pioneer in computational chemistry, which begins in 1965 with a
personal hardware odyssey and concludes, ca. 2001, with an endorsement of the
view that PCs have largely usurped the role of workstations [ 66 ]. A workstation was
a UNIX-based desktop computer, commonly about three to ten times as expensive
as a PC ca. 2001; the term may not be obsolete, but now has a vaguely archaic ring.
9.3.3 Postscript.........................................................
Some years ago the president of a leading computational chemistry software firm
told the author that “In a few years you will be able to have a Cray [a leading
supercomputer brand] on your desk for $5000”. Supercomputer performance is a
moving target, but the day has indeed come when one can have on one’s desk for a
few thousand dollars computational power that was not long ago available only
to an institution, and for a good deal more than $5,000. A corollary of this is that
computational chemistry has become an important, indeed sometimes essential,
auxiliary to experimental work. More than that, calculations have become so
reliable that not only can parameters like geometries and heats of formation often
be calculated with an accuracy rivalling or exceeding that of experiment, but
where high-level calculations contradict experiment, the experimentalists might
be well advised to repeat their measurements. The implications for the future of
chemistry of the happy conjunction of affordable supercomputer power and highly
sophisticated software need hardly be stressed.
References....................................................................
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New York; Bauld NL, Welsher TL, Cassac J, Holloway RL (1978) J Am Chem Soc 100:6920 - (a) Halton B (ed) (2000) Advances in strained and interesting organic molecules, vol 8. JAI
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582 9 Selected Literature Highlights, Books, Websites, Software and Hardware