Thirty Years of Geometry Optimization in Quantum Chemistry and Beyond: A Tribute to Berny Schlegel

摘要

In the not-too-distant past, quantum chemistry was relegated to the limited purview of a small corps of experts. This is an essentially unbelievable picture for those of us trained in the past couple of decades. Indeed, much has changed. Today, quantum chemistry is a full fledged partner in advancing the chemical enterprise, used by experts and non-experts alike. This increase in use—realized over a relatively short time span—has certainly been aided by hardware advances that have yielded faster, smaller, and cheaper computers. For the field to arrive at its present state, though, advancements in theory and methods have also been critical. In particular, the present-day study of chemical events using computational quantum chemistry relies on both the advancement of accurate electronic structure models and robust methods for exploring potential energy surfaces (PESs). This special issue of the Journal of Chemical Theory and Computation is dedicated to a leading figure in the study of PESs in quantum chemistry, H. Bernhard Schlegel. Together with a symposium honoring Berny Schlegel at the 244th ACS National Meeting (Philadelphia, PA), this issue specifically marks the 30th anniversary of the landmark "Berny Optimization" paper.1 Berny was born in Frankfurt, Germany, in 1951. His family moved to Canada when he was just four years old, and he grew up in Windsor, Ontario. With a strong interest in science and a Ford Motor Company scholarship in hand, he began undergraduate studies in chemical engineering at the University of Waterloo. During that time, Berny took an organic chemistry course by correspondence from Prof. Bert Fraser-Reid, who became his undergraduate research advisor and persuaded him to become a chemistry major.