scholarly journals Single‐reference coupled cluster methods for computing excitation energies in large molecules: The efficiency and accuracy of approximations

2019 ◽  
Vol 10 (3) ◽  
Author(s):  
Róbert Izsák
Keyword(s):  
Coupled Cluster ◽  
Excitation Energies ◽  
Large Molecules ◽  
Coupled Cluster Methods ◽  
Cluster Methods

Critical comparison of single-reference and multireference coupled-cluster methods: Geometry, harmonic frequencies, and excitation energies of N2O2

2003 ◽  
Vol 119 (20) ◽  
pp. 10713-10723 ◽  
Author(s):  
Motoi Tobita ◽  
S. Ajith Perera ◽  
Monika Musial ◽  
Rodney J. Bartlett ◽  
Marcel Nooijen ◽  
...  
Keyword(s):  
Coupled Cluster ◽  
Excitation Energies ◽  
Critical Comparison ◽  
Harmonic Frequencies ◽  
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)].

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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