Helium-fullerene pair interactions: An ab initio study by perturbation theory and coupled cluster methods

2010 ◽  
Vol 111 (2) ◽  
pp. 416-429 ◽  
Author(s):  
A. J. C. Varandas
Keyword(s):  
Perturbation Theory ◽  
Ab Initio ◽  
Coupled Cluster ◽  
Ab Initio Study ◽  
Coupled Cluster Methods ◽  
Cluster Methods ◽  
Pair Interactions

scholarly journals NMR parameters of FNNF as a test for coupled-cluster methods: CCSDT shielding and CC3 spin–spin coupling

2020 ◽  
Vol 22 (37) ◽  
pp. 21350-21359
Author(s):  
Michał Jaszuński ◽  
Stephan P. A. Sauer ◽  
Rasmus Faber ◽  
David J. D. Wilson
Keyword(s):  
Ab Initio ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Coupled Cluster ◽  
Nmr Parameters ◽  
Coupled Cluster Methods ◽  
Quantitative Accuracy ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling ◽  
Cluster Methods

NMR shielding and spin–spin coupling constants of cis and trans isomers of FNNF have been determined to near-quantitative accuracy from ab initio calculations.

A companion perturbation theory for state-specific multireference coupled cluster methods

2009 ◽  
Vol 11 (23) ◽  
pp. 4728 ◽  
Author(s):  
Francesco A. Evangelista ◽  
Andrew C. Simmonett ◽  
Henry F. Schaefer III ◽  
Debashis Mukherjee ◽  
Wesley D. Allen
Keyword(s):  
Perturbation Theory ◽  
Coupled Cluster ◽  
Coupled Cluster Methods ◽  
Cluster Methods

Non-iterative coupled-cluster methods employing multi-reference perturbation theory wave functions

2006 ◽  
Vol 771 (1-3) ◽  
pp. 89-104 ◽  
Author(s):  
Maricris D. Lodriguito ◽  
Karol Kowalski ◽  
Marta Włoch ◽  
Piotr Piecuch
Keyword(s):  
Perturbation Theory ◽  
Wave Functions ◽  
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
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