Electron propagator theory with the ground state correlated by the coupled-cluster method
Article first published online: 19 OCT 2004
Copyright © 1993 John Wiley & Sons, Inc.
International Journal of Quantum Chemistry
Supplement: Proceedings of the International Syposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods
Volume 48, Issue Supplement 27, pages 67–80, 13/20 March 1993
How to Cite
Meissner, L. and Bartlett, R. J. (1993), Electron propagator theory with the ground state correlated by the coupled-cluster method. Int. J. Quantum Chem., 48: 67–80. doi: 10.1002/qua.560480810
- Issue published online: 19 OCT 2004
- Article first published online: 19 OCT 2004
- Manuscript Received: 21 JUL 1993
Ground state electron correlation is introduced into the one-particle propagator via coupled cluster theory. This defines a similarity transformation of the Hamiltonian, which leads to the complete separation of the ionization and electron attachment aspects of the propagator. The latter makes it possible to solve for each property independently. Furthermore, the frequency (or energy) dependence which characterizes propagator theory is eliminated by introducing a wave operator formalism. It is shown that this procedure is equivalent to the summation of certain types of terms in the electron propagator perturbation expansion to infinite order. Finally, the resulting equations are found to be equivalent to those of the Fock-space coupled-cluster (or equivalently the equation of motion coupled-cluster) method, which provides an explicit wave function for each state, demonstrating the connection between these different approaches for the calculation of ionization potentials and electron affinities. Understanding this relationship permits new and powerful approximations to be proposed. © 1993 John Wiley & Sons, Inc.