Relativistic coupled-cluster calculations on XeF6: Delicate interplay between electron-correlation and basis-set effects

2015 ◽  
Vol 142 (22) ◽  
pp. 224309 ◽  
Author(s):  
Lan Cheng ◽  
Jürgen Gauss ◽  
John F. Stanton
Keyword(s):  
Electron Correlation ◽  
Basis Set ◽  
Coupled Cluster ◽  
Cluster Calculations ◽  
Coupled Cluster Calculations

Towards accurate prediction for laser-coolable molecules: relativistic coupled-cluster calculations for yttrium monoxide and prospects for improving its laser cooling efficiencies

2020 ◽  
Vol 22 (45) ◽  
pp. 26167-26177
Author(s):  
Chaoqun Zhang ◽  
Hannah Korslund ◽  
Yewei Wu ◽  
Shiqian Ding ◽  
Lan Cheng
Keyword(s):  
Laser Cooling ◽  
Electron Correlation ◽  
Accurate Prediction ◽  
Coupled Cluster ◽  
Correlation Effects ◽  
Cluster Calculations ◽  
Accurate Treatment ◽  
Electron Correlation Effects ◽  
Coupled Cluster Calculations

Benchmark relativistic coupled-cluster calculations for yttrium monoxide (YO) with accurate treatment of relativistic and electron correlation effects are reported.

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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