Conference on Molecular Quantum Mechanics

C.A. Coulson, Present state of molecular structure calculations, Conference on Molecular Quantum Mechanics, University of Colorado at Boulder, June 21-27, 1960, Reviews of Modem Physics 32 (1960) 170-177. 

C. A. Coulson at the conference on Molecular Quantum Mechanics, Boulder, Colorado, June 21-27,1959, published in Rev. Mod. Phys. 32, 170 (1960)... 

There is an excellent summary of the status of computational chemistry in 1959, in a report of the Boulder, Colorado, Conference on Molecular Quantum Mechanics ,... 

C.A. Coulson, After-dinner speech at the Conference on Molecular Quantum Mechanics in Boulder, Colorado, 1960. 

Around 1960 the computer began to enter quantum chemistry. This was the beginning of a very optimistic era expectations of the new tool were tremendous. All over the western world quantum chemists were appointed in the belief that many of the problems in chemistry could be solved by computation within a decade or so. However, computers and ab initio methods were not received with this great enthusiasm by everyone. Coulson [12] one of the outstanding quantum chemists of his day, stated in his after-dinner speech of the June 1959 Conference on Molecular Quantum Mechanics in Boulder, Colorado It is in no small measure due to the success of these [Coulson here refers to ab initio] programs that quantum chemistry is in its present predicament. ... 

Many qualitative and semiempirical studies followed Mulliken s analysis [6], but it was not until 1960 that the first ab initio calculation on CH2 was published [7] by J. M. Foster and S. F. Boys in the famous April 1960 issue of the Reviews of Modem Physics which contained the papers from a conference on Molecular Quantum Mechanics that was held at the University of Colorado in June of 1959. This is the same Boys who in 1950 introduced the idea of using oscillator functions or as we know them now, gaussian fionctions as basis functions for calculating the electronic structure of polyatomic molecules. 

Papers from the Conference on Molecular Quantum Mechanics held at the University of Colorado, Boulder, June 21-27 (1959), Rev. Mod. Phys. 

The Conference on Molecular Quantum Mechanics held at Boulder, Colorado, in June 1959 was the culmination of a succession of meetings convened after the Shelter Island Conference with the express purpose of dealing with computations of complicated integrals accompanying the move from human computers to desk calculators to electronic digital computers. 

At a conference on molecular quantum mechanics in Boulder, Colorado in 1960, Coulson commented in an after-dinner speech on the trends he had discerned in the conference papers (for the background see Simoes and Gavroglu 1999, 402-3). 

The quantum chemical community stood in direct competition with experimental chemists for common funding resources, and in what relates to equipment, another group)— the crystallographers—relied on automated computations and was also fighting for computer access. Some quantum chemists decided to take immediate action, and at the 1955 Molecular Quantum Mechanics Conference, organized at the University of Texas, Austin, by F. A. Matsen, conference participants passed a... 

The developments in the field have been well documented through articles in scientific journals, conferences and symposia, and review volumes. Unfortunately, this specialist literature is not easily accessible to newcomers to the field. For many years the book by Moss, Advanced Molecular Quantum Mechanics (1973), served as an introduction to the field, but today this book suffers from two major drawbacks— it is out of print and it does not cover the developments of the past three decades. We therefore decided that there was a need for a book to fill the gap between the standard texts on quantum mechanics, which have little if anything on relativity, the advanced texts, which treat relativity in detail but have little connection with quantum chemistry, and the literature, where there is a large amount of both theory and applications. 

In April 1950 at the Detroit meeting of the American Chemical Society, a group of chemists and physicists discussed the inadequacies of valence theory and what might be done to improve it. The most pressing need was that of a table of the difficult integrals in valence calculations. By the end of the year, Mulliken was asking D. A. Macinnes of the Rockefeller Institute, who was chairman of the National Academy of Sciences Committee on Scientific Conferences, whether it would be possible to prepare a conference on "Quantum Mechanical Methods in Valence Theory and Molecular Structure." ... 

In recognition of the rapid expansion of computational chemistry in the 1980s, Andre Bandrauk and Andre Michel of the University of Sherbrooke organized the First Canadian Symposium on Computational Chemistry in May 1991 in Orford, Quebec. The conference included invited papers on dynamics, density functional methods, molecular modeling, Monte Carlo methods, and topics in quantum chemistry and statistical mechanics. About half of the invited speakers were from abroad (mostly from the United States). 

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