Barrier for the H2CO→H2+CO reaction: A discrepancy between high-level electronic structure calculations and experiment

2000 ◽  
Vol 113 (1) ◽  
pp. 218-226 ◽  
Author(s):  
David Feller ◽  
Michel Dupuis ◽  
Bruce C. Garrett
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
High Level ◽  
Structure Calculations

Refined energetic ordering for sulphate–water (n = 3–6) clusters using high-level electronic structure calculations

2012 ◽  
Vol 110 (19-20) ◽  
pp. 2513-2521 ◽  
Author(s):  
Daniel S. Lambrecht ◽  
Laura McCaslin ◽  
Sotiris S. Xantheas ◽  
Evgeny Epifanovsky ◽  
Martin Head-Gordon
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
High Level ◽  
Structure Calculations ◽  
Sulphate Water

Heats of Formation of Krypton Fluorides and Stability Predictions for KrF4and KrF6from High Level Electronic Structure Calculations

2007 ◽  
Vol 46 (23) ◽  
pp. 10016-10021 ◽  
Author(s):  
David A. Dixon ◽  
Tsang-Hsiu Wang ◽  
Daniel J. Grant ◽  
Kirk A. Peterson ◽  
Karl O. Christe ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Heats Of Formation ◽  
High Level ◽  
Structure Calculations

New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations

2013 ◽  
Vol 34 (26) ◽  
pp. 2293-2309 ◽  
Author(s):  
Evgeny Epifanovsky ◽  
Michael Wormit ◽  
Tomasz Kuś ◽  
Arie Landau ◽  
Dmitry Zuev ◽  
...  
Keyword(s):  
Electronic Structure ◽  
High Performance ◽  
Electronic Structure Calculations ◽  
High Level ◽  
Structure Calculations

scholarly journals Spin-Forbidden Channels in Reactions of Unsaturated Hydrocarbons with O(3P)

2018 ◽  
Author(s):  
Pavel Pokhilko ◽  
Robin Shannon ◽  
David Glowacki ◽  
Hai Wang ◽  
Anna I. Krylov
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Branching Ratios ◽  
Minor Effect ◽  
Spin Orbit ◽  
Minimal Energy ◽  
Unsaturated Hydrocarbons ◽  
Methyl Substitution ◽  
High Level ◽  
Structure Calculations

Electronic structure of four prototypical Cvetanovic diradicals, species derived by addition of O(3P) to unsaturated compounds, is investigated by high-level electronic structure calculations and kinetics modeling. The main focus of this study is on the electronic factors controlling the rate of inter-system crossing (ISC), minimal energy crossing points (MECPs) and spin-orbit couplings (SOCs). The calculations illuminate significant differences in the electronic structure of ethylene- and acetylene-derived compounds and a relatively minor effect due to methylation. The computed MECPs heights and SOCs reveal different mechanisms of ISC in ethylene- and acetylene-derived species, thus explaining variations in the observed branching ratios between singlet and triplet products and a puzzling effect of the methyl substitution. In the ethylene- and propylene-derived species, the MECP is very low and the rate is controlled by the SOC variations, whereas in the acetylene- and propyne-derived species the MECP is high and the changes in the ISC rate due to methyl substitutions are driven by the variations in MECP heights.

Active Learning of Many-Body Configuration Space: Application to the Cs+–water MB-nrg Potential Energy Function as a Case Study

2020 ◽  
Author(s):  
Yaoguang Zhai ◽  
Alessandro Caruso ◽  
Sicun Gao ◽  
Francesco Paesani
Keyword(s):  
Electronic Structure ◽  
Active Learning ◽  
Potential Energy ◽  
Molecular Simulations ◽  
Electronic Structure Calculations ◽  
Many Body ◽  
High Level ◽  
Structure Calculations ◽  
Training Sets

<div> <div> <div> <p>The efficient selection of representative configurations that are used in high-level electronic structure calculations needed for the development of many-body molecular models poses a challenge to current data-driven approaches to molecular simulations. Here, we introduce an active learning (AL) framework for generating training sets corresponding to individual many-body contributions to the energy of a N-body system, which are required for the development of MB-nrg potential energy functions (PEFs). Our AL framework is based on uncertainty and error estimation, and uses Gaussian process regression (GPR) to identify the most relevant configurations that are needed for an accurate representation of the energy landscape of the molecular system under exam. Taking the Cs<sup>+</sup>–water system as a case study, we demonstrate that the application of our AL framework results in significantly smaller training sets than previously used in the development of the original MB-nrg PEF, without loss of accuracy. Considering the computational cost associated with high-level electronic structure calculations for training set configurations, our AL framework is particularly well-suited to the development of many-body PEFs, with chemical and spectroscopic accuracy, for molecular simulations from the gas to condensed phase. </p> </div> </div> </div>

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