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On Calculating the Electronic Spectroscopy of Very Large Molecules

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Problem Solving in Computational Molecular Science

Part of the book series: NATO ASI Series ((ASIC,volume 500))

Abstract

This chapter will review the many ways in which the excited states of molecules can be calculated. The very fact that there are several ways attests to the observation that none are particularly “right” for all occasions. This is still an area of quantum chemistry of research interest. There is no real “black box” solution that will hold much hope for great accuracy in all situations. Rather, individual cases will need individual attention, and this is especially true for large systems, systems containing transition metal elements, or systems in which the ground state is of open-shell character.

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  1. Quantum Theory Project, University of Florida, Gainesville, FL 32611, USA

    Michael C. Zemer

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  1. Michael C. Zemer
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Editors and Affiliations

  1. Rutherford Appleton Laboratory, Oxfordshire, UK

    S. Wilson

  2. Max-Planck Institut for Astrophysik, Garching, Germany

    G. H. F. Diercksen

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Zemer, M.C. (1997). On Calculating the Electronic Spectroscopy of Very Large Molecules. In: Wilson, S., Diercksen, G.H.F. (eds) Problem Solving in Computational Molecular Science. NATO ASI Series, vol 500. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-0039-4_8

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  • DOI: https://doi.org/10.1007/978-94-009-0039-4_8

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