All-electron all-virtual spinor space relativistic coupled-cluster calculations for molecules of heavy elements using contracted basis set: Prediction of atomization energy of PbH4*

2008 ◽  
Vol 108 (12) ◽  
pp. 2299-2304 ◽  
Author(s):  
Gulzari L. Malli ◽  
Martin Siegert ◽  
David P. Turner
Keyword(s):  
Basis Set ◽  
Heavy Elements ◽  
Atomization Energy ◽  
Coupled Cluster ◽  
Cluster Calculations ◽  
Spinor Space ◽  
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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