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Approximate Brueckner orbitals and shakeup operators in electron propagator calculations: Applications to F− And OH−

✍ Scribed by J. V. Ortiz

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 273 KB
Volume: 70
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1998)70:4/5<651::aid-qua11>3.0.co;2-5

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✦ Synopsis

Vertical electron detachment energies of F y and OH y have presented difficulties for perturbative electron propagator methods. A recently derived, nondiagonal, renormalized approximation and two additional improvements are studied here. These improvements are replacement of the Hartree᎐Fock reference determinant by a determinant of approximate Brueckner orbitals generated by a coupled-cluster doubles calculation and retention of correlation terms in the 2 hp᎐2 hp block of the superoperator Hamiltonian matrix. Agreement with experiment is significantly better with these methods. When Hartree᎐Fock orbitals are used, electron detachment energies are underestimated, but approximate Brueckner orbitals lead to overestimates.

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Approximate Brueckner orbitals in electr

Approximate Brueckner orbitals in electron propagator calculations

✍ J. V. Ortiz 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 154 KB

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 hole, particle, two-hole᎐one-particle and two-particle᎐one-hole components is