Development of curiosity-driven methods | Computational science of nature

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John Pople has influenced and will continue to influence quantum chemistry quite profoundly; he certainly influenced me and many others in a substantial way. The idea that a computational chemistry model could be something that has no other input than a nuclear geometry, a charge, a spin multiplicity and the name of the molecule, is really Pople’s vision. It was this vision that then popularized computational chemistry, especially quantum chemistry, in a way that had never happened before. This has synergized with computing becoming more ubiquitous and cheaper, and eventually shrinking in scale to our laptops, and even our phones. The point of view of Pople’s theoretical model was its distinctive achievement. He pursued this vision by implementing what he considered to be the most promising models of chemistry and proposing many of them within his group. The idea that you validate, you propose, you test, you validate, and then eventually you predict something – which is a process that I think many computational chemists take for granted today – was formulated by Pople, who also pushed for it to become an accepted way of doing research.

We still see the mark of his research today in that in the beginning you think of people who chose a molecule and tried to do the best computational quantum chemistry calculations possible on that molecule, but Pople was thinking more of sequences of molecules and create a method that could be applied uniformly across that sequence. It’s now fully accepted, and it was really a crucial contribution. He was the popularizer of the theory of electronic structure, removing it, in a sense, from the hands of expert wizards, who did not distribute the code and only used it themselves. It brought us to the current state, where the user community is hundreds or maybe thousands of times larger than the developer community.

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