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

Olivier Quinet, Benoît Champagne, Stan J A Van Gisbergen

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)599-608
Number of pages10
JournalInternational Journal of Quantum Chemistry
Volume106
Issue number3
DOIs
Publication statusPublished - 5 Mar 2006

Keywords

  • Electron correlation
  • Hyper-raman
  • TDDFT
  • TDHF

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