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

Stephan P. A. Sauer

doi:10.1088/0953-4075/30/17/007

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

Stephan P. A. Sauer

Department of Chemistry

137 Citations (Scopus)

Abstract

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) T₂and 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 language	English
Journal	Journal of Physics B: Atomic, Molecular and Optical Physics
Volume	30
Issue number	17
Pages (from-to)	3773-3780
ISSN	0953-4075
DOIs	https://doi.org/10.1088/0953-4075/30/17/007
Publication status	Published - 1997

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Second-order polarization propagator approximation with coupled-cluster singles and doubles amplitudes - SOPPA(CCSD): the polarizability and hyperpolarizability of Li^-. / Sauer, Stephan P. A.

In: Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 30, No. 17, 1997, p. 3773-3780.

Research output: Contribution to journal › Journal article › Research › peer-review

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abstract = "A new modification of the second-order polarization propagator approximation (SOPPA) is presented. In the new method, called SOPPA(CCSD), all first-order M{\o}ller - Plesset doubles and second-order M{\o}ller - 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.",

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T1 - Second-order polarization propagator approximation with coupled-cluster singles and doubles amplitudes - SOPPA(CCSD): the polarizability and hyperpolarizability of Li-

AU - Sauer, Stephan P. A.

PY - 1997

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N2 - 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.

AB - 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.

U2 - 10.1088/0953-4075/30/17/007

DO - 10.1088/0953-4075/30/17/007

M3 - Journal article

SN - 0953-4075

VL - 30

SP - 3773

EP - 3780

JO - Journal of Physics B: Atomic, Molecular and Optical Physics

JF - Journal of Physics B: Atomic, Molecular and Optical Physics

IS - 17

ER -

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

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