Theoretical spectroscopy in the early days of digital computing – an homage to Sigrid D. Peyerimhoff

Abstract

The MQM Conference 2019 in Heidelberg celebrated the German School of Molecular Quantum Mechanics. This article is dedicated to Sigrid D. Peyerimhoff, an internationally renowned quantum chemist and the only female among the founding fathers and mothers of this school. The main theme of her scientific work has been the development of ab initio quantum chemical methods for the study of electronically excited states and their application to challenging spectroscopic problems. Her impact on the development of the German School is not limited to her great research contributions, however. Throughout her career, she has rendered exceptional service to the scientific community in general and theoretical chemistry in particular.

GRAPHICAL ABSTRACT

KEYWORDS:

• Theoretical spectroscopy
• configuration interaction
• MRD-CI
• molecular properties
• excited states

Acknowledgements

I would like to thank Sigrid D. Peyerimhoff for her longstanding support and for sharing photos and biographical details that enriched my talk at the MQM2019 in Heidelberg. In preparing this article, I have taken the liberty of reusing several phrases from a preface to a special issue in Chemical Physics in honour of Sigrid D. Peyerimhoff on the occasion of her 70th birthday that I wrote together with Frank Neese, Bernd Engels, Stefan Grimme and Miljenko Perić [45]. Frank Neese sent me his praise for Sigrid D. Peyerimhoff on the occasion of her 80th birthday from which I learned new biographical details of the recent past. Thank you, Frank!

Disclosure statement

No potential conflict of interest was reported by the author(s).