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Title: Approximate Bruechner orbitals in electron propagator calculations

Orbitals and ground-state correlation amplitudes from the so-called Brueckner doubles approximation of coupled-cluster theory provide a useful reference state for electron propagator calculations. An operator manifold with hold, particle, two-hole-one-particle and two-particle-one-hole components is chosen. The resulting approximation, third-order algebraic diagrammatic construction [2ph-TDA, ADC (3)] and 3+ methods. The enhanced versatility of this approximation is demonstrated through calculations on valence ionization energies, core ionization energies, electron detachment energies of anions, and on a molecule with partial biradical character, ozone.
Authors:
Publication Date:
OSTI Identifier:
20003809
Resource Type:
Journal Article
Resource Relation:
Journal Name: International Journal of Quantum Chemistry; Journal Volume: 75; Journal Issue: 4-5; Conference: International Symposium on Atomic, Molecular, and Condensed Matter Theory, St. Augustine, FL (US), 02/27/1999--03/05/1999; Other Information: PBD: Nov-Dec 1999
Research Org:
Kansas State Univ., Manhattan, KS (US)
Country of Publication:
United States
Language:
English
Subject:
66 PHYSICS; BINDING ENERGY; IONIZATION POTENTIAL; ANIONS; ELECTRON DETACHMENT; PHOTOELECTRON SPECTROSCOPY; ELECTRONS; GROUND STATES; OZONE; CALCULATION METHODS