Valence bond corrected single reference coupled cluster approach

1994 ◽  
Vol 89 (1) ◽  
pp. 33-57 ◽  
Author(s):  
J. Planelles ◽  
J. Paldus ◽  
X. Li
Keyword(s):  
Valence Bond ◽  
Coupled Cluster ◽  
Cluster Approach

Valence bond corrected single reference coupled cluster approach

1994 ◽  
Vol 89 (1) ◽  
pp. 59-76 ◽  
Author(s):  
J. Planelles ◽  
J. Paldus ◽  
X. Li
Keyword(s):  
Valence Bond ◽  
Coupled Cluster ◽  
Cluster Approach

Valence bond corrected single reference coupled cluster approach

1994 ◽  
Vol 89 (1) ◽  
pp. 13-31 ◽  
Author(s):  
J. Paldus ◽  
J. Planelles
Keyword(s):  
Valence Bond ◽  
Coupled Cluster ◽  
Cluster Approach

A coupled-cluster approach to the relative strains in [1.1.1]propellane, its derivatives and hetero[1.1.1]propellanes

2012 ◽  
Vol 110 (19-20) ◽  
pp. 2349-2357 ◽  
Author(s):  
Hanying Xu ◽  
Svein Saebo ◽  
Charles U. Pittman
Keyword(s):  
Coupled Cluster ◽  
Cluster Approach

An orbital-invariant internally contracted multireference coupled cluster approach

2011 ◽  
Vol 134 (11) ◽  
pp. 114102 ◽  
Author(s):  
Francesco A. Evangelista ◽  
Jürgen Gauss
Keyword(s):  
Coupled Cluster ◽  
Cluster Approach

scholarly journals Calculation of dispersion interactions with the geminal-based ring Coupled Cluster Doubles method

2020 ◽  
Vol 139 (9) ◽  
Author(s):  
Á. Margócsy ◽  
Á. Szabados
Keyword(s):  
Wave Function ◽  
Asymptotic Behaviour ◽  
Noble Gas ◽  
Valence Bond ◽  
Coupled Cluster ◽  
Leading Order ◽  
Dispersion Interactions ◽  
Dispersion Energy ◽  
Generalized Valence Bond ◽  
Noble Gas Dimers

Abstract The performance of the recently developed multi-reference extension of ring coupled cluster doubles is investigated for dispersion energy calculations, applied to the generalized valence bond wave function. The leading-order contribution to the dispersion energy is shown to have the correct asymptotic behaviour. Illustrative calculations on noble gas dimers are presented.

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.

scholarly journals Reply to comment on: Coupled cluster approach or quadratic configuration interaction?

1990 ◽  
Vol 93 (2) ◽  
pp. 1486-1487 ◽  
Author(s):  
Krishnan Raghavachari ◽  
Martin Head‐Gordon ◽  
John A. Pople
Keyword(s):  
Configuration Interaction ◽  
Coupled Cluster ◽  
Cluster Approach
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