Time-dependent density functional theory simulation of hyper-Raman spectra

Hyper‐Raman spectra of several small systems have been simulated at the time‐dependent density functional theory level of approximation and compared with their time‐dependent Hartree–Fock analogues to address the effects of electron correlation. A numerical finite distortion scheme has been used to evaluate the first order‐derivative of the dynamic first hyperpolarizability with respect to vibrational normal mode coordinates. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006