scholarly journals Extended Coupled Cluster Approach for Molecular Properties: Study of H2O and HF Complexes

2001 ◽  
Vol 2 (2) ◽  
pp. 89-102 ◽  
Author(s):  
Nayana Vaval ◽  
Aparna Kumar ◽  
Sourav Pal
Keyword(s):  
Molecular Properties ◽  
Coupled Cluster ◽  
Cluster Approach

The unitary coupled-cluster approach and molecular properties. Applications of the UCC(4) method

1989 ◽  
Vol 157 (4) ◽  
pp. 359-366 ◽  
Author(s):  
John D. Watts ◽  
Gary W. Trucks ◽  
Rodney J. Bartlett
Keyword(s):  
Molecular Properties ◽  
Coupled Cluster ◽  
Cluster Approach

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

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 Towards the Search for Thallium Nuclear Schiff Moment in Polyatomic Molecules: Molecular Properties of Thallium Monocyanide (TlCN)

Atoms ◽  
2019 ◽  
Vol 7 (3) ◽  
pp. 62 ◽  
Author(s):  
A. Kudrin ◽  
A. Zaitsevskii ◽  
T. Isaev ◽  
D. Maison ◽  
L. Skripnikov
Keyword(s):  
Inner Core ◽  
Molecular Properties ◽  
Basis Set ◽  
Cluster Method ◽  
Coupled Cluster ◽  
The Core ◽  
Complete Basis Set ◽  
Core Electrons ◽  
Complete Basis Set Limit ◽  
Potential Energy Minimum

Molecular properties of the thallium monocyanide (Tl·CN) system in its ground electronic state are studied using high-precision ab initio relativistic two-component pseudopotential replacing 60 inner-core electrons of Tl. A relativistic coupled-cluster method with single, double and perturbative triple amplitudes is employed to account for electronic correlations. Extrapolation of results to the complete basis set limit is used for all studied properties. The global potential energy minimum of Tl·CN corresponds to the linear cyanide (TlCN) isomer, while the non-rigid isocyanide-like (TlNC) structure lies by approximately 11 kJ/mol higher in energy. The procedure of restoration of the wavefunction in the “core” region of Tl atom was applied to calculate the interaction of the Tl nuclear Schiff moment with electrons. The parameter X of the interaction of the Tl nuclear Schiff moment with electrons in the linear TlCN molecule equals 7150 a.u. The prospects of using the TlCN molecule for the experimental detection of the nuclear Schiff moment are discussed.

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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