Electron propagator calculations on uracil and adenine ionization energies

Abstract

Electron propagator methods are applied to the calculation of uracil and 9H-adenine photoelectron spectra. Two diagonal self-energy approximations were used: the outer valence Green's function and partial third order. The latter method gives generally better agreement with experiment and is a promising tool for the calculation of ionization energies of biochemically significant molecules. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 80: 831–835, 2000