Linear-response theory for Mukherjee's multireference coupled-cluster method: Excitation energies

2012 ◽  
Vol 137 (4) ◽  
pp. 044116 ◽  
Author(s):  
Thomas-C. Jagau ◽  
Jürgen Gauss
Keyword(s):  
Linear Response ◽  
Linear Response Theory ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Response Theory ◽  
Excitation Energies

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.

scholarly journals Calculation of excitation energies from the CC2 linear response theory using Cholesky decomposition

2014 ◽  
Vol 140 (10) ◽  
pp. 104111 ◽  
Author(s):  
Pablo Baudin ◽  
José Sánchez Marín ◽  
Inmaculada García Cuesta ◽  
Alfredo M. J. Sánchez de Merás
Keyword(s):  
Linear Response ◽  
Linear Response Theory ◽  
Cholesky Decomposition ◽  
Response Theory ◽  
Excitation Energies
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