Computational chemistry history

Keywords Computational chemistry history Isaiah Shavitt Configuration interaction Electron correlation Graphical Unitary Group Approach COLUMBUS Programs... 

This little story contains mainly my personal recollection about how the computational chemistry project in the Lilly Research Laboratories began. An advantage of living longer than one s contemporaries is that there is no one around among the early participants to contradict my reminiscences. A more comprehensive history of this discipline may be found in the Bolcer and Hermann chapter in Reviews of Computational Chemistry [11]. I shall confine this commentary to what I remember about my own involvement. 

Richon AB. A history of computational chemistry, http //www.netsci.org/ Science/Compchem/featurel7a.html. 

Boyd DB, Lipkowitz KB, History of the Gordon Research Conferences on Computational Chemistry. In Lipkowitz KB, Boyd DB, editors. Reviews in Computational Chemistry, Vol. 14. New York Wiley-VCH, 2000. p. 399-439. 

Donald B. Boyd and Kenny B. Lipkowitz, History of the Gordon Research Conferences on Computational Chemistry. 

Chemical concepts of catalytic cracking, 4 1 Chemical feedstock, history, 30 161-162 Chemical shift, 42 120-122 anisotropy, 33 204-205, 42 123-124 computational chemistry, 42 129-137 molecular structure and, 42 129-133 tensor, 42 124-125, 133-135 theoretical calculations, 42 133-137 theory, 42 122-129 in XAS, 34 228, 231-232 to describe change in Fermi energy of metal, 34 232... 

Since publication of the first edition I have become increasingly, painfully aware of just how short the half-life of certain Essentials can be in a field growing as quickly as is computational chemistry. While 1 utterly disavow any hubris on my part and indeed blithely assign all blame for this text s title to my editor, that does not detract from my satisfaction at having brought the text up from the ancient history of 2001 to the present of 2004. Hopefully, readers too will be satisfied with what s new and improved. 

The development of computational chemistry in Canada is inextricably linked with the emergence of theoretical chemistry as one of Canada s strongest scientific disciplines. For this reason, the present account chronicles the history of both computational and theoretical chemistry in Canada. 

Histories of the development of computational chemistry in various countries can be found in the continuing series Reviews in Computational Chemistry [6]. 

So then, what is the role of these, sometimes discouraging, always ponderous, calculations Does it make sense to expend so much time, effort, and money in return for these hard-earned results Yes Already the impact of these calculations on inorganic, or organometallic chemistry has been sizeable. How will, or should, this field evolve If one looks to the history of organic computational chemistry then at least some partial answers to such questions can be formulated. The theory, the methodology, and the computer programs that implement both, will evolve, and... 

Upon my return, the Princeton chemistry department seemed very different from the image I had retained antiquated, no comparison with Harvard. Eventually I rose to a chaired professorship, but, after 21 years, I left for Erlangen, Germany, in 1976. Most were amazed by my decision. My motivation was twofold. One was cultural the tradition, the beauty, the art, the history, the quality of life, and the diversity of Europe, where I had been invited as visiting professor many times, drew me. But the main reason was scientific the availability of computer time. My interest in what today is called computational chemistry had been increasing since the late 1960s. It was simply not possible to pursue a computer-time-intensive field in Princeton in 1976. An hour of CPU time at the Computer Center cost 800 of grant money, and the speed of the machine was about that of an early PC. To induce me to stay in Princeton, I was offered two hours of free computer time a week (for two years) ... 

Questions of patronage were as important to the history of computational chemistry as were conceptual issues. World War II had brought about a major change in the patronage of science in America as a whole. Prior to the war, scientific specialties had depended almost entirely on private sources of support, such as universities, industry, and philanthropic foundations. During the war, however, the federal government became deeply involved in funding scientific research. As a result, computational chemistry was conceived and born entirely in the era of federally funded science. 

The next two sections of this chapter treat the technical history of computational chemistry, namely the development of the hardware, concepts, and methods used in the field. We discuss first the chemists earliest uses of the computer as a research tool in the 1950s. The first stored program electronic digital computers became available in the early 1950s in chemistry, as in other branches of science, these devices were initially deployed as calculating engines. Next we deal with the expansion of the field of computational chemistry during... 

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