The intrinsic strength of the halogen bond: electrostatic and covalent contributions described by coupled cluster theory

2016 ◽  
Vol 18 (48) ◽  
pp. 33031-33046 ◽  
Author(s):  
Vytor Oliveira ◽  
Elfi Kraka ◽  
Dieter Cremer
Keyword(s):  
Bond Strength ◽  
Halogen Bond ◽  
Quantitative Description ◽  
Force Constants ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Strength Based ◽  
Intrinsic Strength

The first quantitative description of the halogen bond strength based on local vibrational stretching force constants determined with CCSD(T).

From strong to weak NF bonds: on the design of a new class of fluorinating agents

2018 ◽  
Vol 20 (37) ◽  
pp. 23913-23927 ◽  
Author(s):  
Dani Setiawan ◽  
Daniel Sethio ◽  
Dieter Cremer ◽  
Elfi Kraka
Keyword(s):  
Bond Strength ◽  
Quantitative Description ◽  
Force Constants ◽  
New Class ◽  
Strength Based

The first quantitative description of the NF bond strength based on local vibrational stretching NF force constants determined with CCSD(T).

Excitonic Coupled-cluster Theory: Part I, General Formalism

2017 ◽  
Author(s):  
Yuhong Liu ◽  
Anthony Dutoi
Keyword(s):  
Electron Correlation ◽  
Degrees Of Freedom ◽  
Model Systems ◽  
Coupled Cluster ◽  
Effective Hamiltonian ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Companion Article ◽  
High Level ◽  
Fragment Interaction

<div> <div>A shortcoming of presently available fragment-based methods is that electron correlation (if included) is described at the level of individual electrons, resulting in many redundant evaluations of the electronic relaxations associated with any given fluctuation. A generalized variant of coupled-cluster (CC) theory is described, wherein the degrees of freedom are fluctuations of fragments between internally correlated states. The effects of intra-fragment correlation on the inter-fragment interaction is pre-computed and permanently folded into the effective Hamiltonian. This article provides a high-level description of the CC variant, establishing some useful notation, and it demonstrates the advantage of the proposed paradigm numerically on model systems. A companion article shows that the electronic Hamiltonian of real systems may always be cast in the form demanded. This framework opens a promising path to build finely tunable systematically improvable methods to capture precise properties of systems interacting with a large number of other systems. </div> </div>

Excitonic Coupled-cluster Theory: Part I, General Formalism

2017 ◽  
Author(s):  
Yuhong Liu ◽  
Anthony Dutoi
Keyword(s):  
Electron Correlation ◽  
Degrees Of Freedom ◽  
Model Systems ◽  
Coupled Cluster ◽  
Effective Hamiltonian ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Companion Article ◽  
High Level ◽  
Fragment Interaction

<div> <div>A shortcoming of presently available fragment-based methods is that electron correlation (if included) is described at the level of individual electrons, resulting in many redundant evaluations of the electronic relaxations associated with any given fluctuation. A generalized variant of coupled-cluster (CC) theory is described, wherein the degrees of freedom are fluctuations of fragments between internally correlated states. The effects of intra-fragment correlation on the inter-fragment interaction is pre-computed and permanently folded into the effective Hamiltonian. This article provides a high-level description of the CC variant, establishing some useful notation, and it demonstrates the advantage of the proposed paradigm numerically on model systems. A companion article shows that the electronic Hamiltonian of real systems may always be cast in the form demanded. This framework opens a promising path to build finely tunable systematically improvable methods to capture precise properties of systems interacting with a large number of other systems. </div> </div>

scholarly journals Orbital optimized unitary coupled cluster theory for quantum computer

2020 ◽  
Vol 2 (3) ◽  
Author(s):  
Wataru Mizukami ◽  
Kosuke Mitarai ◽  
Yuya O. Nakagawa ◽  
Takahiro Yamamoto ◽  
Tennin Yan ◽  
...  
Keyword(s):  
Quantum Computer ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory

scholarly journals Focal-point approach with pair-specific cusp correction for coupled-cluster theory

2021 ◽  
Vol 154 (23) ◽  
pp. 234103
Author(s):  
Andreas Irmler ◽  
Alejandro Gallo ◽  
Andreas Grüneis
Keyword(s):  
Focal Point ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory
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