Correlated electron propagator theory and applications for open‐shell atoms and molecules
- 1 September 1985
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 28 (3) , 335-348
- https://doi.org/10.1002/qua.560280303
Abstract
A unitary group reformulation of electron propagator theory is used to derive the second‐order and 2p – h Tamm–Dancoff self‐energy approximations for open‐shell applications. A highest weight representation of the reference state is chosen in order to facilitate matrix element evaluation, but two special cases precluded by this choice are also discussed. Detailed numerical calculations are described for the lithium atom, oxygen molecule, and the amidogen radical.Keywords
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