Improved computational strategy for the state‐selective coupled‐cluster theory with semi‐internal triexcited clusters: Potential energy surface of the HF molecule

1995 ◽  
Vol 103 (21) ◽  
pp. 9331-9346 ◽  
Author(s):  
Keya B. Ghose ◽  
Piotr Piecuch ◽  
Ludwik Adamowicz
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
The State ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Computational Strategy

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.

A Multireference Coupled-Cluster Potential Energy Surface of Diazomethane, CH2N2

2005 ◽  
Vol 109 (44) ◽  
pp. 10148-10152 ◽  
Author(s):  
Ioannis S. K. Kerkines ◽  
Petr Čársky ◽  
Aristides Mavridis
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Coupled Cluster

scholarly journals Revisiting the F + HCl → HF + Cl reaction using a multireference coupled-cluster method

2016 ◽  
Vol 18 (44) ◽  
pp. 30241-30253 ◽  
Author(s):  
Yuri Alexandre Aoto ◽  
Andreas Köhn
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Excellent Agreement ◽  
Rate Constant ◽  
Energy Surface ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Title Reaction

A potential energy surface for the title reaction is constructed using a multireference coupled-cluster method, giving rate constant in excellent agreement with experiments.

Sign in / Sign up

Export Citation Format

Share Document