Assessment of Recently Developed Multicoefficient Strategies for the Treatment of π-Conjugated Molecules

摘要: Newly developed hybrid functionals (MPW1k and BB1k) have been systematically applied for the description of conjugation effects in organic molecules. These are also used as part recently general-purpose multicoefficient methods MC3MPW MC3BB. The performance various approaches is compared not only relative energies but through calculation torsion energy profiles critical comparison with available reference data; thus, a numerical criterion depending on local behavior could be correspondingly defined. results show that MC3-based very accurate when faced to other having comparable computational cost; paving way toward new applications achievements field conjugated materials.