Gaussian 03 Online ManualLast update: 2 October 2006 | |

## OVGFThese method keywords request an Outer Valence Green's Function (propagator) calculation of correlated electron affinities and ionization potentials [243,244,245,246,247,248,249,549].
By default, only ionization potentials which are < 20 eV are computed. Use
Single point energy calculations only. For OVGF calculations, the results for each orbital appear as follows: Summary of results for alpha spin-orbital 6 P3: Koopmans theorem: -0.72022D+00 au -19.598 eV Converged second order pole: -0.61437D+00 au -16.718 eV 0.840 (PS) Converged 3rd order P3 pole: -0.63722D+00 au -17.340 eV 0.854 (PS) The second output line gives the estimate of ionization potential/electron affinity for the specified orbital (which property is given depends on whether the orbital is occupied or not, respectively) . The pole strength is a measure of how easy it is to make this excitation, with 1.0 as the maximum value. Note that orbitals are listed in the output in order of symmetry (and not necessarily in numerical order). |