Benchmark ab initio proton affinity and gas‐phase basicity of α‐alanine based on coupled‐cluster theory and statistical mechanics

2021 ◽  
Author(s):  
Attila Á. Dékány ◽  
Gábor Czakó
Keyword(s):  
Statistical Mechanics ◽  
Ab Initio ◽  
Gas Phase ◽  
Proton Affinity ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory

scholarly journals Gas phase RDX decomposition pathways using coupled cluster theory

2016 ◽  
Vol 18 (37) ◽  
pp. 26069-26077 ◽  
Author(s):  
Robert W. Molt ◽  
Thomas Watson ◽  
Alexandre P. Bazanté ◽  
Rodney J. Bartlett ◽  
Nigel G. J. Richards
Keyword(s):  
Free Energy ◽  
Gas Phase ◽  
Basis Set ◽  
Coupled Cluster ◽  
Energy Barriers ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Complete Basis ◽  
Decomposition Mechanisms ◽  
Complete Basis Set

Electronic and free energy barriers for a series of gas-phase RDX decomposition mechanisms have been obtain using coupled cluster singles, doubles, and perturbative triples with complete basis set (CCSD(T)/CBS) electronic energies for MBPT(2)/cc-pVTZ structures.

scholarly journals Hydrogen-bond structure dynamics in bulk water: insights from ab initio simulations with coupled cluster theory

2018 ◽  
Vol 9 (8) ◽  
pp. 2065-2073 ◽  
Author(s):  
Jinfeng Liu ◽  
Xiao He ◽  
John Z. H. Zhang ◽  
Lian-Wen Qi
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio ◽  
Liquid Water ◽  
Bulk Water ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Ab Initio Simulations ◽  
Structure Dynamics ◽  
Dynamical Properties

AIMD simulations using the fragment-based coupled cluster theory accurately reveal the structural and dynamical properties of liquid water.

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>

Sign in / Sign up

Export Citation Format

Share Document