scholarly journals Coupled Cluster Calculations of the Ground and Excited Electronic States Using Two- and Four-Component Relativistic Spinors

2003 ◽  
Vol 4 (12) ◽  
pp. 586-594 ◽  
Author(s):  
Rajat Chaudhuri
Keyword(s):  
Electronic States ◽  
Coupled Cluster ◽  
Excited Electronic States ◽  
Cluster Calculations ◽  
Coupled Cluster Calculations

Ab initio calculations on the ground and excited electronic states of neutral and charged palladium monoxide, PdO0,+,−

2018 ◽  
Vol 20 (21) ◽  
pp. 14578-14586 ◽  
Author(s):  
Nuno M. S. Almeida ◽  
Isuru R. Ariyarathna ◽  
Evangelos Miliordos
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Configuration Interaction ◽  
Photoelectron Spectrum ◽  
Electronic States ◽  
Reference Configuration ◽  
Coupled Cluster ◽  
Excited Electronic States ◽  
Cluster Calculations ◽  
Coupled Cluster Calculations

Multi-reference configuration interaction and coupled cluster calculations were carried out for the ground and several low-lying excited electronic states for PdO, PdO+, and PdO−. The photoelectron spectrum peaks of PdO were assigned.

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.

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