The unimolecular triple dissociation of glyoxal: transition-state structures optimized by configuration interaction and coupled cluster methods

1989 ◽  
Vol 111 (20) ◽  
pp. 7761-7765 ◽  
Author(s):  
Gustavo E. Scuseria ◽  
Henry F. Schaefer
Keyword(s):  
Transition State ◽  
Configuration Interaction ◽  
Coupled Cluster ◽  
Coupled Cluster Methods ◽  
Cluster Methods ◽  
Transition State Structures

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)].

Active-space coupled-cluster methods

2010 ◽  
Vol 108 (21-23) ◽  
pp. 2987-3015 ◽  
Author(s):  
Piotr Piecuch
Keyword(s):  
Coupled Cluster ◽  
Active Space ◽  
Coupled Cluster Methods ◽  
Cluster Methods
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