Subject: The "birth year" of computational chemistry

From: TJ ODonnell <[email-masked]>
Date: Mon, 28 Feb 100 12:01:27 -0600 (CST)

Perhaps we should distinguish between analog, digital and human
computers, as well.  Some of the first applications of
quantum theory to chemisty (to molecules as opposed to atoms)
were carried out by Mulliken.  I'm not sure if I have it right,
but the story goes that Mulliken's father (a mathematician?)
actually performed the computations using pencil and paper.

And it's certainly true that people have been thinking of
computational chemistry for a long time.  Here are two favorite
quotes of mine from the 19th century.

"We are perhaps not far removed from the time when we shall be able
to submit the bulk of chemical phenomena to calculation." 
- Joseph Louis Gay-Lussac, Memoires de la Societe d'Arcueil 2:207 (1808)

"All of chemistry, and with it crystallography, would become a branch
of mathematical analysis which, like astronomy,
taking its constants from observation, would enable us to predict
the character of any new compound and possibly
the source from which its formation might be anticipated." 
- Charles Babbage, 1838, quoted in Faster than Thought,
B. V. Bowden, ed., Sir Isaac Pitman & Sons, Ltd., London, 1953, p. 12.

Two more quotes are at:
http://www.eecs.uic.edu/~tj/quotes.html#computational_chemistry

TJ O'Donnell
[email-masked]

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From: Zdenko Tomasic <[email-masked]>
Date: Mon, 28 Feb 2000 14:36:08 -0600 (CST)

I heard this attributed to Hartree's father who served as his son's
computer.

ZT