First-principles calculations of anharmonic vibrational spectroscopy of large molecules Academic Article uri icon


  • Abstract This review describes methods for computing directly the anharmonic vibrational spectra of polyatomic molecules from potential surface points obtained from electronic structure theory. The focus is on the state of the art of the methodology, on the approximations and the algorithms involved and their limitations, and on the scaling of the computational effort with the number of vibrational modes. The performance of different electronic structure methods in obtaining accurate vibrational spectra is assessed by …

publication date

  • August 31, 2005