Damped Response Theory in Combination with Polarizable Environments: The Polarizable Embedding Complex Polarization Propagator Method

2014 ◽  
Vol 10 (3) ◽  
pp. 1164-1171 ◽  
Author(s):  
Morten N. Pedersen ◽  
Erik D. Hedegård ◽  
Jógvan Magnus H. Olsen ◽  
Joanna Kauczor ◽  
Patrick Norman ◽  
...  
Keyword(s):  
Response Theory ◽  
Polarization Propagator ◽  
Propagator Method ◽  
Complex Polarization ◽  
Polarizable Embedding

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

2008 ◽  
Vol 73 (11) ◽  
pp. 1415-1436 ◽  
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.

Hybrid Complex Polarization Propagator/Molecular Mechanics Method for Heterogeneous Environments

2016 ◽  
Vol 12 (6) ◽  
pp. 2661-2667 ◽  
Author(s):  
Zilvinas Rinkevicius ◽  
Jaime A. R. Sandberg ◽  
Xin Li ◽  
Mathieu Linares ◽  
Patrick Norman ◽  
...  
Keyword(s):  
Molecular Mechanics ◽  
Heterogeneous Environments ◽  
Molecular Mechanics Method ◽  
Polarization Propagator ◽  
Hybrid Complex ◽  
Complex Polarization

scholarly journals A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion

2016 ◽  
Vol 18 (19) ◽  
pp. 13267-13279 ◽  
Author(s):  
Janusz Cukras ◽  
Joanna Kauczor ◽  
Patrick Norman ◽  
Antonio Rizzo ◽  
Geert L. J. A. Rikken ◽  
...  
Keyword(s):  
Schematic Representation ◽  
Polarization Propagator ◽  
Chiral Effects ◽  
Complex Polarization

A schematic representation of magneto-chiral effects.

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

2020 ◽  
Vol 22 (5) ◽  
pp. 2642-2647 ◽  
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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