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Time-Independent Coupled-Cluster Theory of the Polarization Propagator by Moszynski, Robert; Żuchowski, Piotr S.; Jeziorski, Bogumił is a Chemistry article available to read on EtoBox.

What is Time-Independent Coupled-Cluster Theory of the Polarization Propagator about?

A novel, time-independent formulation of the coupled-cluster theory of the polarization propagator is presented. This formulation, unlike the equation-of-motion coupled-cluster approach, is fully size-extensive and, unlike the conventional time-dependent coupled-cluster method, is manifestly Hermitian, which guarantees that the polarization propagator is always real for purely imaginary frequencies and that the resulting polarizabilities exhibit time-reversal symmetry (are even functions of frequency) for purely real or purely imaginary perturbations. This new formulation is used to derive compact expressions for the three leading terms in the Møller-Plesset expansion for the polarization propagator. The true and apparent correlation contributions to the second-order term are analyzed and separated at the operator level. Explicit equations for the polarization propagator at the non-perturbative, singles and doubles level (CCSD) are presented.

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Author

Moszynski, Robert; Żuchowski, Piotr S.; Jeziorski, Bogumił

Publisher

UOCHB; Institute of Organic Chemistry & Biochemistry, Academy of Sciences of the Czech Republic; Akademie Ved Ceske Republiky; Institute of Organic Chemistry & Biochemistry (ISSN 0010-0765)

Published

2005

Language

EN

Field

Chemistry (Physical Sciences)