scholarly journals High-level studies of the ionic states of norbornadiene and quadricyclane, including analysis of new experimental photoelectron spectra by configuration interaction and coupled cluster calculations

2020 ◽  
Vol 153 (20) ◽  
pp. 204303
Author(s):  
Michael H. Palmer ◽  
Marcello Coreno ◽  
Monica de Simone ◽  
Cesare Grazioli ◽  
R. Alan Aitken ◽  
...  
Keyword(s):  
Configuration Interaction ◽  
Photoelectron Spectra ◽  
Coupled Cluster ◽  
Cluster Calculations ◽  
High Level ◽  
Ionic States ◽  
Coupled Cluster Calculations

Bound electronic states of the smallest fullerene C20− anion

2018 ◽  
Vol 20 (25) ◽  
pp. 17434-17441 ◽  
Author(s):  
Yi-Fan Yang ◽  
Shachar Klaiman ◽  
Evgeniy V. Gromov ◽  
Lorenz S. Cederbaum
Keyword(s):  
Electronic States ◽  
Coupled Cluster ◽  
Cluster Calculations ◽  
High Level ◽  
Coupled Cluster Calculations

We report on high-level coupled-cluster calculations for the anion states of the smallest fullerene C20.

Polarizabilities and first hyperpolarizabilities of HF, Ne, and BH from full configuration interaction and coupled cluster calculations

1999 ◽  
Vol 111 (5) ◽  
pp. 1917-1925 ◽  
Author(s):  
Helena Larsen ◽  
Jeppe Olsen ◽  
Christof Hättig ◽  
Poul Jo/rgensen ◽  
Ove Christiansen ◽  
...  
Keyword(s):  
Configuration Interaction ◽  
Coupled Cluster ◽  
Full Configuration Interaction ◽  
Cluster Calculations ◽  
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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