• Analytic calculations of anharmonic infrared and Raman vibrational spectra 

      Cornaton, Yann; Ringholm, Magnus; Louant, Orian; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-01-07)
      Using a recently developed recursive scheme for the calculation of high-order geometric derivatives of frequency-dependent molecular properties [Ringholm et al., J. Comp. Chem., 2014, 35, 622], we present the first analytic calculations of anharmonic infrared (IR) and Raman spectra including anharmonicity both in the vibrational frequencies and in the IR and Raman intensities. In the case of anharmonic ...