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Annual Review of Physical Chemistry

Volume 70, 2019

The Right Answer for the Right Reason: My Personal Goal for Quantum Chemistry

Abstract

A brief history of quantum theory is given to illustrate the barriers to progress caused by preconceived ideas. The biases in my own thinking which I had to overcome to approach the right answer for the right reason are discussed. This is followed by a personal autobiography illustrating how I have led a life of serendipity with no real sense of purpose. Chance events have shaped my life. The algorithms for which I am best known are briefly discussed. Then highlights from the many applications of theory to excited states, bonding in ice, spin properties and magnetism, (e,2e) shake-up spectra, and organic reactions are mentioned. This wide range of applications is mostly due to accidental collaboration with colleagues who sought my help. My real interest was in developing methods which could address these problems.

Keyword(s): autobiography, configuration interaction, Davidson eigenvalue method, density matrices, Dyson orbitals, excited states, iterative natural orbitals, McMurchie–Davidson recurrence relations, Q correction, spin
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2019-06-14
2024-04-20
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