Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. II. Static polarizabilities

2019 ◽  
Vol 150 (17) ◽  
pp. 174105 ◽  
Author(s):  
Manuel Hodecker ◽  
Dirk R. Rehn ◽  
Patrick Norman ◽  
Andreas Dreuw
Keyword(s):  
Ground State ◽  
Coupled Cluster ◽  
Polarization Propagator ◽  
Construction Scheme

Application of multireference linearized coupled-cluster theory to atomic and molecular systems

2018 ◽  
Vol 17 (02) ◽  
pp. 1850016 ◽  
Author(s):  
Jiang Yi ◽  
Feiwu Chen
Keyword(s):  
Ground State ◽  
Basis Sets ◽  
Coupled Cluster ◽  
Vibration Frequencies ◽  
Electron Affinities ◽  
Proton Affinities ◽  
Coupled Cluster Theory ◽  
Molecular Systems ◽  
Ground State Energies ◽  
Second Order Perturbation Theory

Applications of the multireference linearized coupled-cluster single-doubles (MRLCCSD) to atomic and molecular systems have been carried out. MRLCCSD is exploited to calculate the ground-state energies of HF, H2O, NH3, CH4, N2, BF, and C2with basis sets, cc-pVDZ, cc-pVTZ and cc-pVQZ. The equilibrium bond lengths and vibration frequencies of HF, HCl, Li2, LiH, LiF, LiBr, BH, and AlF are computed with MRLCCSD and compared with the experimental data. The electron affinities of F and CH as well as the proton affinities of H2O and NH3are also calculated with MRLCCSD. These results are compared with the results produced with second-order perturbation theory, linearized coupled-cluster doubles (LCCD), coupled-cluster doubles (CCD), coupled-cluster singles and doubles (CCSD), CCSD with perturbative triples correction (CCSD(T)). It is shown that all results obtained with MRLCCSD are reliable and accurate.

scholarly journals Complex ground-state and excitation energies in coupled-cluster theory

2021 ◽  
pp. e1968056
Author(s):  
Simon Thomas ◽  
Florian Hampe ◽  
Stella Stopkowicz ◽  
Jürgen Gauss
Keyword(s):  
Ground State ◽  
Coupled Cluster ◽  
Excitation Energies ◽  
Coupled Cluster Theory ◽  
Cluster Theory

scholarly journals Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids

2017 ◽  
Vol 13 (3) ◽  
pp. 1209-1218 ◽  
Author(s):  
James McClain ◽  
Qiming Sun ◽  
Garnet Kin-Lic Chan ◽  
Timothy C. Berkelbach
Keyword(s):  
Band Structure ◽  
Ground State ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory

Time-Independent Coupled-Cluster Theory of the Polarization Propagator

2005 ◽  
Vol 70 (8) ◽  
pp. 1109-1132 ◽  
Author(s):  
Robert Moszynski ◽  
Piotr S. Żuchowski ◽  
Bogumił Jeziorski
Keyword(s):  
Order Term ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Cluster Approach ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Polarization Propagator ◽  
Apparent Correlation ◽  
Moller Plesset ◽  
New Formulation

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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