Potential energy surface of the electron excited states in the state-specific multi-reference coupled cluster theory. Hydrogen fluoride dissociation

2006 ◽  
Vol 768 (1-3) ◽  
pp. 97-101 ◽  
Author(s):  
Vladimir V. Ivanov ◽  
Ludwik Adamowicz ◽  
Dmitry I. Lyakh
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Excited States ◽  
Hydrogen Fluoride ◽  
Energy Surface ◽  
The State ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Electron Excited States

A neural network potential energy surface for the F + CH4reaction including multiple channels based on coupled cluster theory

2018 ◽  
Vol 20 (14) ◽  
pp. 9090-9100 ◽  
Author(s):  
Jun Chen ◽  
Xin Xu ◽  
Shu Liu ◽  
Dong H. Zhang
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Coupled Cluster ◽  
Multiple Channels ◽  
Coupled Cluster Theory ◽  
Cluster Theory

We report here a new global and full dimensional potential energy surface (PES) for the F + CH4reaction.

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