Implementation and use of a direct, partially integral-driven non-Dyson propagator method for molecular ionization.
The Green's function ADC(3) scheme has been for many years a successful method to predict theoretically the ionization (and electron affinity) spectrum of molecules. However, a dramatic enhancement of the method's power has come only recently, with the development of an approximation method to the one-particle Green's function which does not make direct use of the Dyson equation. In the present work, we present an efficient computer implementation of this novel approach, with first comparative tests demonstrating its enormous computational advantage over the conventional approach.
Storchi
Loriano
L
Department of Chemistry, University of Perugia, via Elce di Sotto, 8, I-06123 Perugia, Italy. redo@thch.unipg.it
Vitillaro
Giuseppe
G
Tarantelli
Francesco
F