Study of potential curves by UHF-type methods. Linearized coupled cluster methods with double substitution

1985 ◽  
Vol 50 (5) ◽  
pp. 995-1000
Author(s):  
Viliam Klimo ◽  
Jozef Tiňo
Keyword(s):  
Potential Energy ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Internuclear Distances ◽  
Full Ci ◽  
Double Substitution ◽  
Cluster Methods ◽  
Potential Curves ◽  
Reference Functions

The potential energy curves have ben calculated for LiH, Li2, and N2 molecules by means of the L-CCD method (Linearized Coupled Cluster Method with Double Substitutions) based on the UHF and RHF reference functions. With each of the molecules, peculiarities are discussed of the description of the curves by the UHF-type methods on the basis of comparison with the full CI or experimental curves. The L-CCD(UHF) method gives a qualitatively correct course within the whole range of internuclear distances.

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.

Accurate characterization of the lowest triplet potential energy surface of SO2 with a coupled cluster method

2019 ◽  
Vol 150 (14) ◽  
pp. 144303
Author(s):  
Praveen Kumar ◽  
Jacek Kłos ◽  
Bill Poirier ◽  
Millard H. Alexander ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method

A global coupled cluster potential energy surface for HCl + OH ↔ Cl + H2O

2017 ◽  
Vol 19 (15) ◽  
pp. 9770-9777 ◽  
Author(s):  
Junxiang Zuo ◽  
Bin Zhao ◽  
Hua Guo ◽  
Daiqian Xie
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Invariant Polynomial ◽  
Coupled Cluster Method ◽  
Polynomial Neural Network ◽  
Explicitly Correlated

A new and more accurate full-dimensional global potential energy surface (PES) for the ground electronic state of the ClH2O system is developed by using the permutation invariant polynomial-neural network (PIP-NN) method to fit 15 777 points obtained using an explicitly correlated unrestricted coupled-cluster method with single, double, and perturbative triple excitations (UCCSD(T)-F12b).

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