Second-order polarization propagator approximation with coupled-cluster singles and doubles amplitudes - SOPPA(CCSD): the polarizability and hyperpolarizability of Li-

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A new modification of the second-order polarization propagator approximation (SOPPA) is presented. In the new method, called SOPPA(CCSD), all first-order Møller - Plesset doubles and second-order Møller - Plesset singles correlation coefficients are replaced with the corresponding coupled-cluster singles and doubles (CCSD) T2 and T1 amplitudes. This is in contrast to the earlier coupled-cluster polarization propagator approximation (CCSDPPA) in which only one of the doubles correlation coefficients was replaced in the unrelaxed second-order density matrix. The importance of this modification is investigated for the dipole polarizability, dipole oscillator strength sum rules and second hyperpolarizability of Li-, which is known to be a difficult case for perturbative methods. The SOPPA(CCSD) values are compared with previous and new full CI results for the same basis sets.
Original languageEnglish
JournalJournal of Physics B: Atomic, Molecular and Optical Physics
Volume30
Issue number17
Pages (from-to)3773-3780
ISSN0953-4075
DOIs
Publication statusPublished - 1997

ID: 155620