Subject: The "birth-year" of computational chemistry?

From: Lingran Chen <[email-masked]>
Date: Tue, 22 Feb 2000 23:29:58 -0800

Dear CCLers:

In the Encyclopedia of Computational Chemistry (ECC), there are some
interesting
statements about the "birth-year" of computational chemistry. For
example,

1. "Computational chemistry has existed for half a centrury, ..."
   - Forword of ECC by Prof. Pople (1997).

Thus, the birth-year of CC is about 1947.

2. "Although its origin date back much earlier,
   Computational Chemistry evolved into a distinctly discernible
discipline
   three decades ago ..."
   - Preface of ECC by Prof. Schleyer (1997?)

Thus, the birth-year of CC is about 1967.

3. "The general availability of computers at major research laboratories
and 
   the availability of FORTRAN as a general programming language to make
use of 
   these computers marks 
   1960 as approximately the beginning of modern computational chemistry
..."
   - "HISTORY OF COMPUTATIONAL CHEMISTRY: A PERSONAL VIEW"
   by prof. Streitwieser. (ECC, p.1238)

Here, the birth-year of CC is 1960.

I have two questions:

1. Who published the first paper about using an electronic
computer to solve a(ny) chemical problem?

In my personal record, the earlest publication is:
 
P D. Zemany, "Punched Card Catalog of Mass Spectra Useful in Qualitative
Analysis," 
Anal. Chem., 22, 1950, 920. 

2. Who wrote the first quantum chemistry program?

The answers to the above questions may indicate the "reasonable"
birth-year of CC.
Thanks in advance.

-Lingran

***********************************
Lingran Chen, Ph.D.
Advisory Scientist
MDL Information Systems, Inc.
14600 Catalina Street
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CA 94577
U.S.A.

Phone: (510) 895-1313
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Email: [email-masked]
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***********************************

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From: Christoph van Wüllen <[email-masked]>
Date: Wed, 23 Feb 2000 09:52:31 +0100

>Anal. Chem., 22, 1950, 920.

I have no reference at hand, but I think computers were used even before
in the field of X-Ray structure analysis.
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From: Richard Gillilan <[email-masked]>
Date: Wed, 23 Feb 2000 07:54:12 -0500

> computer to solve a(ny) chemical problem?

I seem to recall, that Monte Carlo methods invented during the 
Atom Bomb project in the 40's may have been the first electronic 
computer calculations on condensed matter, although they may not qualify as
chemistry. I remember a facinating talk by W. Wood (Los Alamos) at a computer
simulation conference at University of Utah about 10 years ago entitled
"The Early History of Computer Simulations". I'll try to dig up
his paper.

Richard Gillilan
Cornell Theory Center