Approximate Bruechner orbitals in electron propagator calculations

Journal Article · Wed Dec 01 00:00:00 EST 1999 · International Journal of Quantum Chemistry

DOI:https://doi.org/10.1002/(SICI)1097-461X(1999)75:4/5<615::AID-QUA27>3.0.CO;2-T· OSTI ID:20003809

Ortiz, J V

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.

• Research Organization: Kansas State Univ., Manhattan, KS (US)
• OSTI ID: 20003809
• Journal Information: International Journal of Quantum Chemistry, Vol. 75, 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; ISSN 0020-7608
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
BINDING ENERGY
IONIZATION POTENTIAL
ANIONS
ELECTRON DETACHMENT
PHOTOELECTRON SPECTROSCOPY
ELECTRONS
GROUND STATES
OZONE
CALCULATION METHODS