On the performance of semiempirical MO theory for dipole moments of dye molecules
The dipole moments of a set of 71 simple dye molecules calculated at the ab initio, DFT, and semi-empirical levels have been compared. The DFT dipole moments are on average 16% larger than those obtained by MP2/6-31G**. AM1 and PM3 modified with an empirical correction procedure yield dipole moments essentially at the same level of accuracy as the results of non-empirical calculations. INDO/S and CNDO/S are considerably less accurate. Among different versions of spectral methods, the CISD scheme gives the best performance.
dipole moments dyes semiempirical methods