Assessment of recently developed multicoefficient strategies for the treatment of pi-conjugated molecules.
Newly developed hybrid functionals (MPW1k and BB1k) have been systematically applied for the description of conjugation effects in organic molecules. These functionals are also used as part of the recently developed general-purpose multicoefficient methods MC3MPW and MC3BB. The performance of the various approaches is compared not only for relative energies but also through the calculation of torsion energy profiles for critical comparison with available reference data; thus, a numerical criterion depending on local behavior could be correspondingly defined. The results show that MC3-based methods are very accurate when faced to other approaches having comparable computational cost; thus, paving the way toward new applications and achievements in the field of conjugated materials.
Sancho-García
J C
JC
Departamento de Química-Física, Universidad de Alicante, E-03080 Alicante, Spain. JC.Sancho@ua.es