scholarly journals Quasiparticle energy spectra of isolated atoms from coupled-cluster singles and doubles (CCSD): Comparison with exact CI calculations

2018 ◽  
Vol 149 (3) ◽  
pp. 034106 ◽  
Author(s):  
Hirofumi Nishi ◽  
Taichi Kosugi ◽  
Yoritaka Furukawa ◽  
Yu-ichiro Matsushita
Keyword(s):  
Energy Spectra ◽  
Coupled Cluster ◽  
Quasiparticle Energy ◽  
Ci Calculations

Multireference Brillouin-Wigner Coupled Cluster Singles and Doubles (MRBWCCSD) and Multireference Doubles Configuration Interaction (MRD-CI) Calculations for the Bergman Cyclization Reaction

2003 ◽  
Vol 68 (12) ◽  
pp. 2309-2321 ◽  
Author(s):  
Oscar Rey Puiggros ◽  
Jiří Pittner ◽  
Petr Čársky ◽  
Philipp Stampfuss ◽  
Wolfgang Wenzel
Keyword(s):  
Cluster Expansion ◽  
Configuration Interaction ◽  
Cyclization Reaction ◽  
Basis Set ◽  
Coupled Cluster ◽  
Bergman Cyclization ◽  
Lower Accuracy ◽  
Benchmark System ◽  
Ci Calculations ◽  
Good Agreement

We used the Bergman cyclization reaction of hex-3-ene-1,5-diyne to 1,4-didehydrobenzene (p-benzyne) as a benchmark system to assess the accuracy of recently developed multireference Brillouin-Wigner coupled cluster singles and doubles method (MRBWCCSD) in comparison with the multireference doubles configuration interaction (MRD-CI) calculations using the same geometry and basis set. Activation and reaction enthalpies were calculated. We found good agreement between experiment and theory at the MRCI+Q/CCSD(T) level of theory, provided a sufficiently large polarized basis set is used (cc-pVTZ). The MRBWCCSD theory gives results of a somewhat lower accuracy, presumably because of the absence of T3 clusters in the cluster expansion.

Quasiparticle energy spectra and magnetic response of certain curved graphitic geometries

1992 ◽  
Vol 46 (11) ◽  
pp. 7175-7178 ◽  
Author(s):  
L. Wang ◽  
P. S. Davids ◽  
A. Saxena ◽  
A. R. Bishop
Keyword(s):  
Energy Spectra ◽  
Magnetic Response ◽  
Quasiparticle Energy

The relativistic coupled-cluster method: transition energies of bismuth and eka-bismuth

1998 ◽  
Vol 94 (1) ◽  
pp. 181-187 ◽  
Author(s):  
EPHRAIM ELIAV ◽  
UZI KALDOR ◽  
YASUYUKI ISHIKAWA
Keyword(s):  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Transition Energies

Adiabatic electron affinities of PF5 and SF6: a coupled-cluster study

1998 ◽  
Vol 94 (1) ◽  
pp. 121-125 ◽  
Author(s):  
Gennady GUTSEV ◽  
RODNEY BARTLETT
Keyword(s):  
Coupled Cluster ◽  
Electron Affinities
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