Calculations of Optical Rotation from Density Functional Theory

Density function theory calculations of frequency-dependent optical
rotations αl_ω for three rigid chiral molecules are reported. Calculations have been carried out at the sodium D line frequency, using the ADZP basis set and a wide variety of functionals. Gauge-invariant atomic orbitals are used to guarantee origin-independent values of α_D. In addition, study of geometry
dependence of α_D is reported. Using the geometries optimized at
the B3LYP/ADZP level, the mean absolute deviation of B3LYP/ADZP and
experimental α_D values yields 60.1°/(dm g/cm³). According to our knowledge, this value has not been achieved until now with any other model.