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.
CITATION STYLE
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
Mendeley helps you to discover research relevant for your work.