It is with great sadness that we note the passing of Sir John A. Pople, one of the founding figures of computational chemistry. Dr. Pople died of cancer on March 15, 2004 at the age of 78.
The following are reflections on the life and work of John Pople, from the Editors of the Journal of Computational Chemistry.
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Pople was a towering figure in the field of Theo- retical and Computational Chemistry. Trained as a mathematician, his interests developed towards theoretical chemistry through the influence of his Ph.D. advisor Sir John Lennard-Jones at the University of Cambridge, where Pople began his academic career. After becoming a Lecturer in the Mathematics faculty, in 1958 he was named head of the Basics Physics Division at the National Physical Laboratory near London. In 1964, he moved to the USA as Professor for Physical Chemistry at Carnegie-Mellon University. Following his retirement from CMU in 1993, Pople became Board of Trustees Professor at Northwestern University and continued his very active career. Pople's early papers in statistical mechanics attracted attention, but he became well known for his theoretical work in NMR spectroscopy and his seminal contributions to and valence electron theory. Pople developed the PPP (Pariser-Parr-Pople) and the CNDO/INDO/NDDO set of approximate methods. His important NMR (with Bernstein and Schneider, 1959) and semi-empirical MO (with Beveridge, 1970) monographs remained standard references for many years.
John Pople recognized very early that ab initio methods were the future of molecular quantum chemistry, but was discouraged by the primitive computational capabilities and the cumbersome programs of the day. In the late 1960s, after his experience with the semi-empirical methods, he began the development of a simple-to-use ab initio program package, which could be employed by non-theoreticians.