Approximating the basis set dependence of coupled cluster calculations: Evaluation of perturbation theory approximations for stable molecules

2000 ◽  
Vol 113 (18) ◽  
pp. 7799-7808 ◽  
Author(s):  
Thom H. Dunning ◽  
Kirk A. Peterson
Keyword(s):  
Perturbation Theory ◽  
Basis Set ◽  
Coupled Cluster ◽  
Cluster Calculations ◽  
Coupled Cluster Calculations

Atomization energies from coupled-cluster calculations augmented with explicitly-correlated perturbation theory

2009 ◽  
Vol 356 (1-3) ◽  
pp. 14-24 ◽  
Author(s):  
Wim Klopper ◽  
Branko Ruscic ◽  
David P. Tew ◽  
Florian A. Bischoff ◽  
Sandra Wolfsegger
Keyword(s):  
Perturbation Theory ◽  
Coupled Cluster ◽  
Cluster Calculations ◽  
Explicitly Correlated ◽  
Coupled Cluster Calculations

How Important are High-Level ab initio Treatments for the Interaction Dipole Moment and Polarizability of Hene?

2005 ◽  
Vol 1 (3) ◽  
pp. 117-121 ◽  
Author(s):  
Panaghiotis Karamanis ◽  
George Maroulis
Keyword(s):  
Dipole Moment ◽  
Basis Set ◽  
Coupled Cluster ◽  
Hartree Fock ◽  
Cluster Calculations ◽  
Interaction Dipole Moment ◽  
Moller Plesset ◽  
High Level ◽  
Plesset Perturbation Theory ◽  
Coupled Cluster Calculations

We report calculations of the interaction dipole moment and polarizability for the HeNe heterodiatom. Our results are extracted from finite-field Møller-Plesset perturbation theory and coupled cluster calculations with a large, flexible Gaussian-type basis set. At post-Hartree-Fock level, the interaction dipole moment is method-sensitive for relatively short internuclear separations R/a0 while the interaction polarizability becomes rapidly method-insensitive for R/a0 > 2.5.

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