The Usefulness of Exponential Wave Function Expansions Employing One- and Two-Body Cluster Operators in Electronic Structure Theory: The Extended and Generalized Coupled-Cluster Methods

2006 ◽  
pp. 1-57 ◽  
Author(s):  
Peng-Dong Fan ◽  
Piotr Piecuch
Keyword(s):  
Wave Function ◽  
Electronic Structure ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Coupled Cluster ◽  
Coupled Cluster Methods ◽  
Cluster Methods

Coupled-Cluster Approach in the Electronic-Structure Theory of Molecules

2007 ◽  
pp. 181-261 ◽  
Author(s):  
VladimÍR Kvasnička ◽  
Viliam Laurinc ◽  
Stanislav Biskupič ◽  
Miroslav Haring
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Coupled Cluster ◽  
Cluster Approach

scholarly journals Developing effective electronic-only coupled-cluster and Møller–Plesset perturbation theories for the muonic molecules

2018 ◽  
Vol 20 (24) ◽  
pp. 16749-16760 ◽  
Author(s):  
Mohammad Goli ◽  
Shant Shahbazian
Keyword(s):  
Electronic Structure ◽  
Second Order ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Coupled Cluster ◽  
Moller Plesset

The coupled-cluster and the second order Møller–Plesset perturbation theories are extended within the context of the effective muon-specific electronic structure theory and applied computationally to the muoniated N-heterocyclic carbene/silylene/germylene and the muoniated triazolium cation.

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)].

Sign in / Sign up

Export Citation Format

Share Document