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Second-order shakeup terms in electron propagator calculations on F2 and H2O2

✍ Scribed by J. V. Ortiz

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 155 KB
Volume: 69
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1998)69:2<175::aid-qua5>3.0.co;2-s

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✦ Synopsis

A new approximation of the electron propagator includes second-order terms in the superoperator Hamiltonian matrix that are not present in the nondiagonal, Ž . Ž . renormalized method NR2 of J. Chem. Phys. 108, 1008 1998 . These terms are not difficult to calculate and resemble expressions obtained with various propagator and coupled-cluster formalisms. Their inclusion produces larger, more accurate vertical ionization energies of F and H O . Cancellations between the second-order terms 2 2 2 considered here and the first-order terms present in the NR2 method reduce the importance of shakeup operators in describing the first few cationic states of these molecules. Dyson orbitals for 2 A final states of H O exhibit qualitatively important 2 2 mixings between canonical orbitals.

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