An explicitly correlated Mukherjee's state specific coupled cluster method: development and pilot applications

2012 ◽  
Vol 14 (14) ◽  
pp. 4753 ◽  
Author(s):  
Ondřej Demel ◽  
Stanislav Kedžuch ◽  
Matej Švaňa ◽  
Seiichiro Ten-no ◽  
Jiří Pittner ◽  
...  
Keyword(s):  
Method Development ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Explicitly Correlated

Perturbative triples correction for explicitly correlated Mukherjee’s state-specific coupled cluster method

2013 ◽  
Vol 111 (16-17) ◽  
pp. 2477-2488 ◽  
Author(s):  
Ondřej Demel ◽  
Stanislav Kedžuch ◽  
Jozef Noga ◽  
Jiří Pittner
Keyword(s):  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Explicitly Correlated

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).

A diagonal orbital-invariant explicitly-correlated coupled-cluster method

2008 ◽  
Vol 452 (4-6) ◽  
pp. 326-332 ◽  
Author(s):  
David P. Tew ◽  
Wim Klopper ◽  
Christof Hättig
Keyword(s):  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Explicitly Correlated

Explicitly correlated similarity transformed equation-of-motion coupled-cluster method

2015 ◽  
Vol 143 (7) ◽  
pp. 074111 ◽  
Author(s):  
Denis Bokhan ◽  
Dmitrii N. Trubnikov ◽  
Rodney J. Bartlett
Keyword(s):  
Equation Of Motion ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Explicitly Correlated

scholarly journals Hyperfine excitation of SH+ in collisions with para- and ortho-H2

2019 ◽  
Vol 487 (3) ◽  
pp. 3427-3431 ◽  
Author(s):  
Paul J Dagdigian
Keyword(s):  
Energy Surface ◽  
Energy Levels ◽  
Rate Coefficients ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Quantum Scattering ◽  
Coupled Cluster Method ◽  
Close Coupling ◽  
Angular Momenta ◽  
Explicitly Correlated

ABSTRACT Time-independent close-coupling quantum scattering calculations are employed to compute hyperfine-resolved rate coefficients for (de-)excitation of SH+ in collisions with para- and ortho-H2. These calculations utilized a potential energy surface for the interaction of SH+(X3Σ−) with H2 recently computed by the explicitly correlated RCCSD(T)-F12a coupled-cluster method. Rate coefficients for temperatures ranging from 10 to 500 K were calculated for all transitions among the first 37 hyperfine energy levels of SH+, with rotational angular momenta n ≤ 6, in collisions with para- and ortho-H2. As a first application of these data, the rate coefficients were employed in simple radiative transfer calculations to simulate the excitation of SH+ in typical molecular clouds.

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