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Theoretical study of the π→ π∗excited states of oligoacenes: A full π-valence DMRG-CASPT2 study

Bulletin of the Chemical Society of Japan (2014) 87(10) 1071-1073
DOI: 10.1246/bcsj.20140180
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Abstract

The energy levels of low-lying π → π∗ excited states of oligoacenes, anthracene to hexacene, were studied by using the DMRG-CASPT2 method with a full π-valence complete active space. The effects of the size of active space, truncations of the renormalized basis in the DMRG algorithm, and the structural relaxation were also examined.

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Kurashige, Y., & Yanai, T. (2014). Theoretical study of the π→ π∗excited states of oligoacenes: A full π-valence DMRG-CASPT2 study. Bulletin of the Chemical Society of Japan, 87(10), 1071–1073. https://doi.org/10.1246/bcsj.20140180

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