Analytic MCSCF (Multi Configuration Self Consistent Field) Infrared Intensities: Application to Formaldehyde

摘要

Efficient, analytic methods to compute infrared intensities for general MC SCF wavefunctions are developed. These methods are used to compute the vibrational spectra of H2CO with a variety of basis sets and MC SCF wavefunctions. The MC SCF spectra are compared with the experimental results of Nakanaga, Kondo and Saeki and with our CI results. The MC SCF intensities agree very well with the experimental values for this system.