Some Aspects of The Coupled Cluster Based Polarization Propagator Method

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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A Comparison of Møller-Plesset and Coupled Cluster Linear Response Theory Methods for the Calculation of Dipole Oscillator Strength Sum Rules and C6 Dispersion Coefficients

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc20081415 ◽

2008 ◽

Vol 73 (11) ◽

pp. 1415-1436 ◽

Cited By ~ 7

Author(s):

Ivana Paidarová ◽

Stephan P. A. Sauer

Keyword(s):

Oscillator Strength ◽

Linear Response ◽

Sum Rules ◽

Linear Response Theory ◽

Second Order ◽

Coupled Cluster ◽

Response Theory ◽

Polarization Propagator ◽

Dipole Oscillator ◽

Moller Plesset

Four correlated linear response theory methods - the second order polarization propagator approximation (SOPPA), the second order polarization propagator approximation with coupled cluster singles and doubles amplitudes, SOPPA(CCSD), the CC2 and coupled cluster singles doubles (CCSD) linear response theory - were used to determine the dipole oscillator strength sum rules of the hydrogen halides HX (with X = F, Cl, Br and I) and the C6 dispersion coefficient for all pairs of interacting HX molecules via numerical integration of the Casimir-Polder formula. The dependence of the polarizabilities, their frequency dependence and the C6 coefficients on the level of correlation and the dependence of the C6 coefficients on the two intramolecular bond lengths were studied.

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Complex polarization propagator method for calculation of dispersion coefficients of extended π-conjugated systems: The C6 coefficients of polyacenes and C60

The Journal of Chemical Physics ◽

10.1063/1.2035589 ◽

2005 ◽

Vol 123 (12) ◽

pp. 124312 ◽

Cited By ~ 28

Author(s):

Auayporn Jiemchooroj ◽

Patrick Norman ◽

Bo E. Sernelius

Keyword(s):

Dispersion Coefficients ◽

Conjugated Systems ◽

Polarization Propagator ◽

Propagator Method ◽

Complex Polarization

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Transition properties from the Hermitian formulation of the coupled cluster polarization propagator

The Journal of Chemical Physics ◽

10.1063/1.4896056 ◽

2014 ◽

Vol 141 (12) ◽

pp. 124109 ◽

Cited By ~ 5

Author(s):

Aleksandra M. Tucholska ◽

Marcin Modrzejewski ◽

Robert Moszynski

Keyword(s):

Coupled Cluster ◽

Polarization Propagator

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Core–valence-separated coupled-cluster-singles-and-doubles complex-polarization-propagator approach to X-ray spectroscopies

Physical Chemistry Chemical Physics ◽

10.1039/c9cp03696b ◽

2020 ◽

Vol 22 (5) ◽

pp. 2642-2647 ◽

Cited By ~ 10

Author(s):

Rasmus Faber ◽

Sonia Coriani

Keyword(s):

Linear Response ◽

Coupled Cluster ◽

X Ray ◽

Polarization Propagator ◽

Subspace Algorithm ◽

Complex Linear ◽

Convergence Problems ◽

Complex Polarization

The iterative subspace algorithm to solve the CCSD complex linear response equations has been modified to include a core–valence separation projection step to overcome convergence problems. Illustrative results are reported for XAS, XCD, XES and RIXS.

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