Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods

2010 ◽  
Vol 7 (1) ◽  
pp. 76-87 ◽  
Author(s):  
Dimitrios G. Liakos ◽  
Andreas Hansen ◽  
Frank Neese
Keyword(s):  
Molecular Interactions ◽  
Coupled Cluster ◽  
Natural Orbital ◽  
Coupled Cluster Methods ◽  
Parallel Implementations ◽  
Local Pair ◽  
Cluster Methods

scholarly journals Chemical applications carried out by local pair natural orbital based coupled-cluster methods

2014 ◽  
Vol 43 (14) ◽  
pp. 5032-5041 ◽  
Author(s):  
Manuel Sparta ◽  
Frank Neese
Keyword(s):  
Coupled Cluster ◽  
Accurate Assessment ◽  
Natural Orbital ◽  
Supramolecular Systems ◽  
Coupled Cluster Methods ◽  
Local Pair ◽  
Cluster Methods

Local pair natural orbital coupled-cluster methods are suitable for accurate assessment of the energies of large molecular and supramolecular systems.

scholarly journals Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods

2020 ◽  
Vol 124 (40) ◽  
pp. 8761-8771 ◽  
Author(s):  
Abhishek Sirohiwal ◽  
Romain Berraud-Pache ◽  
Frank Neese ◽  
Róbert Izsák ◽  
Dimitrios A. Pantazis
Keyword(s):  
Absorption Spectrum ◽  
Chlorophyll A ◽  
Coupled Cluster ◽  
Natural Orbital ◽  
Coupled Cluster Methods ◽  
Accurate Computation ◽  
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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