Approximate Bruechner orbitals in electron propagator calculations
Abstract
Orbitals and groundstate correlation amplitudes from the socalled Brueckner doubles approximation of coupledcluster theory provide a useful reference state for electron propagator calculations. An operator manifold with hold, particle, twoholeoneparticle and twoparticleonehole components is chosen. The resulting approximation, thirdorder algebraic diagrammatic construction [2phTDA, 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: 45; Conference: International Symposium on Atomic, Molecular, and Condensed Matter Theory, St. Augustine, FL (US), 02/27/199903/05/1999; Other Information: PBD: NovDec 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)1097461X(1999)75:4/5<615::AIDQUA27>3.0.CO;2T.
Ortiz, J.V. Approximate Bruechner orbitals in electron propagator calculations. United States. doi:10.1002/(SICI)1097461X(1999)75:4/5<615::AIDQUA27>3.0.CO;2T.
Ortiz, J.V. 1999.
"Approximate Bruechner orbitals in electron propagator calculations". United States.
doi:10.1002/(SICI)1097461X(1999)75:4/5<615::AIDQUA27>3.0.CO;2T.
@article{osti_20003809,
title = {Approximate Bruechner orbitals in electron propagator calculations},
author = {Ortiz, J.V.},
abstractNote = {Orbitals and groundstate correlation amplitudes from the socalled Brueckner doubles approximation of coupledcluster theory provide a useful reference state for electron propagator calculations. An operator manifold with hold, particle, twoholeoneparticle and twoparticleonehole components is chosen. The resulting approximation, thirdorder algebraic diagrammatic construction [2phTDA, 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)1097461X(1999)75:4/5<615::AIDQUA27>3.0.CO;2T},
journal = {International Journal of Quantum Chemistry},
number = 45,
volume = 75,
place = {United States},
year = 1999,
month =
}
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