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Reflections on the MOLECULE integral program (and its developer)

ABSTRACT In this essay, I review some of the advances made by Jan Almlöf in the calculation of molecular integrals over Gaussian-type basis functions, and in the use of molecular symmetry to both produce integrals over symmetry-adapted combinations of basis functions and to ensure that these latter were constructed from the minimum possible number of distinct integrals over atom-centred functions. The survey is, as already noted, an essay, historical in nature, and I crave the reader's indulgence that it is structured as an essay and not as a conventional scientific manuscript.