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Chemistry

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Overview

Quantum Chemistry was a major activity of the Harwell Theoretical Physics Group. In consequence, early on, some suites of programs were mounted on Atlas. One of these was MIDIAT which ran on the Risley 7090,m the Aldermaston Stretch and the Chilton Atlas. This was one of a set of programs available in the Quantum Chemistry Exchange Library.

Vic Saunders and Martyn Guest
Martyn Guest joined the Atlas Laboratory and provided ATMOL and other systems for use by UK academics. Long term visitors such as Jim Browne and Joe Gerratt added to the large set of programs that were available on Atlas.

With the demise of the Atlas Laboratory, computational chemistry support continued and expanded when it moved to Daresbury in 1976.

Some of the activities in progress at the time of the move to Daresbury were:

Atmol: Atmol3 had been completed
Munich-CI: a service had been established
Valence Bond Project: work had started on an investigation of valence-bond calculations with Joe Gerratt at Bristol

In April 1974, , an international symposium was organised by the Laboratory at St Catherine's College in Oxford. 41 papers were presented that captured the main problems for computational chemistry.

Quantum Chemistry Symposium