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

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.

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