Assessment of approximate quantum chemical methods for calculating the interaction energy of nucleic acid bases with graphene and carbon nanotubes

The accuracy of the semiempirical molecular orbital method PM3 with dispersive corrections (PM3-D, PM3-D∗), for computing the interaction energy of nucleic acid bases with graphene and single-wall carbon nanotubes has been assessed by comparison with dispersion corrected density functional theory (DFT-D) and with MP2 data. This semiempirical approach is shown to be considerably more accurate and cost effective than many pure density functionals.