A generalization of the state-specific complete-active-space coupled-cluster method for calculating electronic excited states

2008 ◽  
Vol 128 (7) ◽  
pp. 074101 ◽  
Author(s):  
Dmitry I. Lyakh ◽  
Vladimir V. Ivanov ◽  
Ludwik Adamowicz
Keyword(s):  
Excited States ◽  
The State ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Complete Active Space ◽  
Electronic Excited States ◽  
Active Space

The Fock-Space Coupled-Cluster Method in the Calculation of Excited State Properties

2005 ◽  
Vol 70 (6) ◽  
pp. 811-825 ◽  
Author(s):  
Monika Musiał ◽  
Leszek Meissner
Keyword(s):  
Experimental Data ◽  
Excited States ◽  
Fock Space ◽  
Hamiltonian Formulation ◽  
Basis Sets ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Excitation Energies ◽  
Equilibrium Geometries

Our recently developed intermediate Hamiltonian Fock-space coupled-cluster (FS-CC) method with singles and doubles is applied to calculation of equilibrium geometries, harmonic frequencies and adiabatic excitation energies for some excited states of N2 and CO. Due to the intermediate Hamiltonian formulation, which provides a robust computational scheme for solving the FS-CC equations, and the efficient factorization strategy, relatively large basis sets and reference spaces are employed permitting a comparison of calculated properties with experimental data.

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