Abstract
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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: Collection of Czechoslovak Chemical Communications
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
