Density functional theory predictions of the nonlinear optical properties of molecules

Summary form only given. There is currently much effort to develop more efficient computational methods for predicting molecular properties. One of the most promising methods is density functional theory (DFT) which incorporates much of the important physics yet scales much better with increasing size than do conventional ab initio molecular orbital methods that give the same accuracy. The DFT method has been used to calculate molecular hyperpolarizabilities. We present applications to urea, benzene derivatives, 4-aminoindoaniline, and polyene oligorners. The effect of basis set and gradient corrections will be discussed. We also describe how the hyperpolarizabilities, vary with change in conformation. Finally we will review the prediction of the nonlinear optical properties of fullerenes.