Theoretical study of intramolecular singlet fission in xanthene-bonded pentacene dimers

This paper is dedicated to Wolfgang Domcke, academic teacher of one of us (MT), on the occasion of his 70th birthday. The authors acknowledge D. Guldi, B. Basel, and J. Zirzlmeier for inspiring and helpful discussions. PBC acknowledges financial support from Deutsche Forschungsgemeinschaft (DFG CO-1627/1-1), the Regional Council for Industry and Employment of the Principality of Asturias, and the European Regional Development Fund (ERDF). Funding is gratefully acknowledged from the Emerging Fields Initiative “Singlet Fission” of the Friedrich-Alexander-Universität Erlangen-Nürnberg. Generous allocation of computing time by the computing center in Erlangen (RRZE) is gratefully acknowledged.