Performance of Property-Optimized Basis Sets for Optical Rotation with Coupled Cluster Theory

2018 ◽  
Vol 122 (28) ◽  
pp. 5962-5969 ◽  
Author(s):  
J. Coleman Howard ◽  
Shree Sowndarya S. V. ◽  
Imaad M. Ansari ◽  
Taylor J. Mach ◽  
Angelika Baranowska-Łączkowska ◽  
...  
Keyword(s):  
Optical Rotation ◽  
Basis Sets ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory

Multiple basis sets in calculations of triples corrections in coupled-cluster theory

1997 ◽  
Vol 97 (1-4) ◽  
pp. 164-176 ◽  
Author(s):  
Wim Klopper ◽  
Jozef Noga ◽  
Henrik Koch ◽  
Trygve Helgaker
Keyword(s):  
Basis Sets ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory

Decomposition pathways of formamide in the presence of vanadium and titanium monoxides

2015 ◽  
Vol 17 (26) ◽  
pp. 16927-16936 ◽  
Author(s):  
Huyen Thi Nguyen ◽  
Minh Tho Nguyen
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Basis Sets ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Coupled Cluster Theory ◽  
Cluster Theory

Thermally feasible decomposition pathways of formamide (FM) in the presence of vanadium VO(X4Σ−) and titanium TiO(X3Δ) monoxides are determined using density functional theory (the BP86 functional) and coupled-cluster theory (CCSD(T)) computations with large basis sets.

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
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