scholarly journals BENCHMARK CALCULATION OF K-EDGE IONIZATION ENERGIES USING EXACT-TWO-COMPONENT COUPLED-CLUSTER METHODS

2018 ◽  
Author(s):  
Junzi Liu ◽  
Lan Cheng ◽  
Devin Matthews
Keyword(s):  
Coupled Cluster ◽  
Ionization Energies ◽  
Coupled Cluster Methods ◽  
Benchmark Calculation ◽  
Two Component ◽  
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

Two-component relativistic coupled-cluster methods using mean-field spin-orbit integrals

2018 ◽  
Vol 148 (3) ◽  
pp. 034106 ◽  
Author(s):  
Junzi Liu ◽  
Yue Shen ◽  
Ayush Asthana ◽  
Lan Cheng
Keyword(s):  
Mean Field ◽  
Coupled Cluster ◽  
Spin Orbit ◽  
Coupled Cluster Methods ◽  
Two Component ◽  
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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