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Title: Approximate Bruechner orbitals in electron propagator calculations

Abstract

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:
Research Org.:
Kansas State Univ., Manhattan, KS (US)
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
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

Citation Formats

Ortiz, J.V. Approximate Bruechner orbitals in electron propagator calculations. United States: N. p., 1999. Web. doi:10.1002/(SICI)1097-461X(1999)75:4/5<615::AID-QUA27>3.0.CO;2-T.
Ortiz, J.V. Approximate Bruechner orbitals in electron propagator calculations. United States. doi:10.1002/(SICI)1097-461X(1999)75:4/5<615::AID-QUA27>3.0.CO;2-T.
Ortiz, J.V. 1999. "Approximate Bruechner orbitals in electron propagator calculations". United States. doi:10.1002/(SICI)1097-461X(1999)75:4/5<615::AID-QUA27>3.0.CO;2-T.
@article{osti_20003809,
title = {Approximate Bruechner orbitals in electron propagator calculations},
author = {Ortiz, J.V.},
abstractNote = {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.},
doi = {10.1002/(SICI)1097-461X(1999)75:4/5<615::AID-QUA27>3.0.CO;2-T},
journal = {International Journal of Quantum Chemistry},
number = 4-5,
volume = 75,
place = {United States},
year = 1999,
month =
}
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