Calculations of Molecular Properties in Hybrid Coupled-Cluster and Molecular Mechanics Approach

2007 ◽  
Vol 111 (25) ◽  
pp. 5492-5498 ◽  
Author(s):  
J. R. Hammond ◽  
M. Valiev ◽  
W. A. deJong ◽  
K. Kowalski
Keyword(s):  
Molecular Mechanics ◽  
Molecular Properties ◽  
Coupled Cluster

Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and nonlinear molecular properties: Applications to solvated water and formaldehyde

2007 ◽  
Vol 126 (15) ◽  
pp. 154112 ◽  
Author(s):  
Christian B. Nielsen ◽  
Ove Christiansen ◽  
Kurt V. Mikkelsen ◽  
Jacob Kongsted
Keyword(s):  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Density Functional ◽  
Molecular Properties ◽  
Self Consistent ◽  
Linear And Nonlinear

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.

Dipole and quadrupole moments of liquid water calculated within the coupled cluster/molecular mechanics method

2002 ◽  
Vol 364 (3-4) ◽  
pp. 379-386 ◽  
Author(s):  
Jacob Kongsted ◽  
Anders Osted ◽  
Kurt V. Mikkelsen ◽  
Ove Christiansen
Keyword(s):  
Molecular Mechanics ◽  
Liquid Water ◽  
Coupled Cluster ◽  
Quadrupole Moments ◽  
Molecular Mechanics Method

Calculation of MP2and Coupled-Cluster Molecular Properties Using the q-Integral Method†

2009 ◽  
Vol 113 (52) ◽  
pp. 14691-14698 ◽  
Author(s):  
H. C. B. de Oliveira ◽  
F. C. Rangel ◽  
C. S. Esteves ◽  
F. M. C. Vieira ◽  
K. C. Mundim
Keyword(s):  
Integral Method ◽  
Molecular Properties ◽  
Coupled Cluster

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

Molecular properties from coupled-cluster Brueckner orbitals

1999 ◽  
Vol 315 (3-4) ◽  
pp. 248-256 ◽  
Author(s):  
Andreas Heßelmann ◽  
Georg Jansen
Keyword(s):  
Molecular Properties ◽  
Coupled Cluster ◽  
Brueckner Orbitals

Comparison of coupled-cluster and Brueckner coupled-cluster calculations of molecular properties

1993 ◽  
Vol 211 (1) ◽  
pp. 94-100 ◽  
Author(s):  
Rika Kobayashi ◽  
Henrik Koch ◽  
Poul Jørgensen ◽  
Timothy J. Lee
Keyword(s):  
Molecular Properties ◽  
Coupled Cluster ◽  
Cluster Calculations ◽  
Coupled Cluster Calculations
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