Assessment of recently developed exchange-correlation functionals for the description of torsion potentials in pi-conjugated molecules.

Research paper by Juan Carlos JC Sancho-García, Jérôme J Cornil

Indexed on: 05 Aug '04Published on: 05 Aug '04Published in: The Journal of chemical physics


Newly developed exchange-correlation functionals in density functional theory (DFT) have been applied to describe conjugation effects in organic molecules. The performance of the various approaches is assessed through the calculation of torsion energy profiles and their critical comparison with available experimental data. Our results indicate that the OPTX-B95 exchange-correlation functional as well as its corresponding hybrid versions perform better than the well-established BLYP or B3LYP schemes when dealing with pi-conjugated molecules. In contrast, the recently introduced VSXC functional is not as reliable as other DFT methods for the systems examined here.