Iterative and non-iterative triple excitation corrections in coupled-cluster methods for excited electronic states: the EOM-CCSDT-3 and EOM-CCSD(T̃) methods

1996 ◽  
Vol 258 (5-6) ◽  
pp. 581-588 ◽  
Author(s):  
John D. Watts ◽  
Rodney J. Bartlett
Keyword(s):  
Electronic States ◽  
Coupled Cluster ◽  
Excited Electronic States ◽  
Coupled Cluster Methods ◽  
Triple Excitation ◽  
Cluster Methods

Application of equation-of-motion coupled-cluster methods to low-lying singlet and triplet electronic states of HBO and BOH

2005 ◽  
Vol 122 (23) ◽  
pp. 234316 ◽  
Author(s):  
Nathan J. DeYonker ◽  
Se Li ◽  
Yukio Yamaguchi ◽  
Henry F. Schaefer ◽  
T. Daniel Crawford ◽  
...  
Keyword(s):  
Electronic States ◽  
Equation Of Motion ◽  
Coupled Cluster ◽  
Coupled Cluster Methods ◽  
Cluster Methods

scholarly journals A computational study for the reaction mechanism of metal-free cyanomethylation of aryl alkynoates with acetonitrile

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18246-18251
Author(s):  
Selçuk Eşsiz
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Computational Study ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Metal Free ◽  
Coupled Cluster Methods ◽  
High Level ◽  
Cluster Methods

A computational study of metal-free cyanomethylation and cyclization of aryl alkynoates with acetonitrile is carried out employing density functional theory and high-level coupled-cluster methods, such as [CCSD(T)].

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