Comparison of MBPT and coupled cluster methods with full CI. II. Polarized basis sets

1987 ◽  
Vol 86 (2) ◽  
pp. 873-881 ◽  
Author(s):  
Samuel J. Cole ◽  
Rodney J. Bartlett
Keyword(s):  
Basis Sets ◽  
Coupled Cluster ◽  
Polarized Basis Sets ◽  
Coupled Cluster Methods ◽  
Full Ci ◽  
Cluster Methods

Linear and cyclic isomers of C4. A theoretical study with coupled‐cluster methods and large basis sets

1992 ◽  
Vol 97 (11) ◽  
pp. 8372-8381 ◽  
Author(s):  
John D. Watts ◽  
Jürgen Gauss ◽  
John F. Stanton ◽  
Rodney J. Bartlett
Keyword(s):  
Theoretical Study ◽  
Basis Sets ◽  
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)].

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

Spin-orbit effects calculated by two-component coupled-cluster methods: test calculations on AuH, Au2, TlH and Tl2

1998 ◽  
Vol 293 (1-2) ◽  
pp. 97-102 ◽  
Author(s):  
Hyo-Sug Lee ◽  
Young-Kyu Han ◽  
Myeong Cheol Kim ◽  
Cheolbeom Bae ◽  
Yoon Sup Lee
Keyword(s):  
Coupled Cluster ◽  
Spin Orbit ◽  
Coupled Cluster Methods ◽  
Two Component ◽  
Cluster Methods
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