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Coupled-cluster reference electron propagator calculations on the ionization energies of O2

✍ Scribed by J.V. Ortiz

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 436 KB
Volume: 199
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)85005-u

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✦ Synopsis

Electron propagator calculations of various levels are compared with coupled-cluster and Fock-space coupled-cluster methods on 0s ionization energies where final states are dominated by a single configuration. Among the electron propagator methods is an approximation that employs corrections to reference state density matrices from a coupled-cluster singles and doubles calculation. The closest agreement between the two classes of methods occurs between renormalizcd electron propagator approximations and the A coupled-cluster singles and doubles method, even though the latter is not, like the Fock-space methods, a direct method for ionization energies. Basis set effects are also examined. Vertical ionization energies within 0.2 eV of experiment obtain with the coupled-cluster reference electron propagator calculations.

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