Reappraisal of the Role of Size-Extensive Normalization for Multireference Coupled Cluster (MRCC) Theory Using General Model Space:  A Valence Universal MRCC Approach†

2005 ◽  
Vol 109 (50) ◽  
pp. 11462-11469 ◽  
Author(s):  
Nabakumar Bera ◽  
Subhasree Ghosh ◽  
Debashis Mukherjee ◽  
Sudip Chattopadhyay
Keyword(s):  
General Model ◽  
Model Space ◽  
Coupled Cluster

The open‐shell coupled‐cluster method in general model space: Five states of LiH

1988 ◽  
Vol 89 (2) ◽  
pp. 956-958 ◽  
Author(s):  
Sigalit Ben‐Shlomo ◽  
Uzi Kaldor
Keyword(s):  
General Model ◽  
Model Space ◽  
Open Shell ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method

General-model-space state-universal coupled-cluster method: excitation energies of water

2006 ◽  
Vol 104 (5-7) ◽  
pp. 661-676 ◽  
Author(s):  
Xiangzhu Li ◽  
Josef Paldus
Keyword(s):  
General Model ◽  
Model Space ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Excitation Energies ◽  
Space State

General-Model-Space State-Universal Coupled-Cluster Method: Excited States of Ozone

2005 ◽  
Vol 70 (6) ◽  
pp. 755-770 ◽  
Author(s):  
Xiangzhu Li
Keyword(s):  
Excited States ◽  
General Model ◽  
Model Space ◽  
Molecular Orbitals ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Normal Range ◽  
Cluster Calculations ◽  
Space State ◽  
Cluster Methods

The low-lying excited states of ozone are investigated using the recently developed general-model-space state-universal coupled-cluster methods and the results are compared with other multireference coupled-cluster and spin-adapted unitary-group coupled-cluster approaches. The role played by the choice of different molecular orbitals in coupled-cluster calculations is also explored. It is found that the low-lying 1,3B2 states are particularly sensitive to the choice of the molecular orbitals. This observation explains some significant differences between the results obtained with spin-adapted and spin-non-adapted multireference coupled-cluster approaches, as documented by earlier studies. The use of appropriate orbitals brings the effect of spin-adaptation to its normal range.

Multi-reference Brillouin–Wigner coupled-cluster method with a general model space

2005 ◽  
Vol 103 (15-16) ◽  
pp. 2239-2245 ◽  
Author(s):  
JI[rbreve]Í Pittner * ◽  
Xiangzhu LI ◽  
Josef Paldus
Keyword(s):  
General Model ◽  
Model Space ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method

General-Model-Space State–Universal Coupled-Cluster Method: Diagrammatic Approach

2004 ◽  
Vol 35 (3) ◽  
pp. 215-251 ◽  
Author(s):  
Josef Paldus ◽  
Xiangzhu Li ◽  
Nicholas D.K. Petraco
Keyword(s):  
General Model ◽  
Model Space ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Space State

Performance of the general-model-space state-universal coupled-cluster method

2004 ◽  
Vol 120 (13) ◽  
pp. 5890-5902 ◽  
Author(s):  
Xiangzhu Li ◽  
Josef Paldus
Keyword(s):  
General Model ◽  
Model Space ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Space State
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