When, forty years ago, as a student of Charles Coulson in Oxford I
began work in theoretical chemistry, I was provided with a
Brunsviga calculator-a small mechanical device with a handle for
propulsion, metal levers for setting the numbers, and a bell that
rang to indicate overflow. What has since come to be known as
computational chemistry was just beginning. There followed a long
period in which the fundamental theory of the "golden age"
(1925-1935) was extended and refined and in which the dreams of the
early practitioners were gradually turned into hard arithmetic
reality. As a still-computing survivor from the early postwar days
now enjoying the benefits of unbelievably improved hardware, I am
glad to contribute a foreword to this series and to have the
opportunity of providing a little historical perspective. After the
Brunsviga came the electromechanical machines of the late 1940s and
early 1950s, and a great reduction in the burden of calculating
molecular wavefunctions. We were now happy. At least for systems
con taining a few electrons it was possible to make fully ab initio
calculations, even though semiempirical models remained
indispensable for most molecules of everyday interest. The 1950
papers of Hall and of Roothaan represented an important milestone
along the road to larger-scale non empirical calculations,
extending the prewar work of Hartree and Fock from many-electron
atoms to many-electron molecules-and thus into "real chemistry."
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