Nature of the 1¹B_u and 2¹A_g Excited States of Butadiene and the Goldilocks Principle of Basis Set Diffuseness

Full Citation

S. S. Dong, L. Gagliardi, and D. G. Truhlar, Nature of the 1¹B_u and 2¹A_g Excited States of Butadiene and the Goldilocks Principle of Basis Set Diffuseness, J. Chem. Theory Comput., 2019, 15, 4591–4601. DOI: 10.1021/acs.jctc.9b00549