Low-lying excited states of linear all-trans polyenes

The excited states of polyenes provide a crucial test case for electronic structure methods. Here, the challenge is to describe excited states of varying character (doubly excited and ionic) in a balanced manner.

We present a refined strategy toward this task in the article:

Julio C. V. Chagas et al. “Low-lying excited states of linear all-trans polyenes: the σ–π electron correlation and the description of ionic states” Phys. Chem. Chem. Phys., 2025, 27, 7916-7928.