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

From: "Frank Marchese" <[email-masked]>
Date: Wed, 23 Feb 2000 09:57:52 -0500

What do you mean by "electronic" ? Are the computer's analog or 
digital? Lord Kelvin invented/ used an analog computer called
the "differential analyzer" to solve 2nd order differntial equations,
in particular for analysis of tides. In the late 1920s, Vannevar
Bush of MIT re-invented Kelvin's analog machine on a grander scale.
Douglas Hartree spent time with Bush, took the basic plans back to
England and built his own. During the 1930s, Bush's, Hartree's, and 
similar machines built in physics departments were used to solve the
Schrodinger equation. 

The best history on this stuff remains Herman Goldstone's book: 
The Computer from Pascal to von Neumann (Princeton U. Press)

See the references within.

Francis T. Marchese
Professor
Dept. of Computer Science
Pace University

---------- Original Message ----------------------------------
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
>San Leandro
>CA 94577
>U.S.A.
>
>Phone: (510) 895-1313
>FAX:   (510) 614-3616
>
>Email: [email-masked]
>Web:   http://www.mdli.com
>***********************************
>
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