Vibrations of sexithiophene investigated using ab initio density functional methods

The force fields of fairly large organic molecules can be calculated nowadays on a workstation using the ab initio methods to model their vibrational motions. Here is discussed the complementary role played by the two density functionals derived models BLYP/6-31G* and B3LYP/6-31G* in the case of vibrational spectra simulation observed in the case of alpha sexithiofene.