An explicitly correlated local coupled cluster method for calculations of large molecules close to the basis set limit

2011 ◽  
Vol 135 (14) ◽  
pp. 144117 ◽  
Author(s):  
Thomas B. Adler ◽  
Hans-Joachim Werner
Keyword(s):  
Basis Set ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Large Molecules ◽  
Explicitly Correlated

A Multi-Layer Approach to the Equation of Motion Coupled-Cluster Method for the Electron Affinity

2020 ◽  
Author(s):  
Soumi Haldar ◽  
Achintya Kumar Dutta
Keyword(s):  
Electron Affinity ◽  
Electron Attachment ◽  
Equation Of Motion ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Large Molecules ◽  
Layer Method ◽  
Speed Up ◽  
Attachment Process

We have presented a multi-layer implementation of the equation of motion coupled-cluster method for the electron affinity, based on local and pair natural orbitals. The method gives consistent accuracy for both localized and delocalized anionic states. It results in many fold speedup in computational timing as compared to the canonical and DLPNO based implementation of the EA-EOM-CCSD method. We have also developed an explicit fragment-based approach which can lead to even higher speed-up with little loss in accuracy. The multi-layer method can be used to treat the environmental effect of both bonded and non-bonded nature on the electron attachment process in large molecules.<br>

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

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

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).

scholarly journals A Multi-Layer Approach to the Equation of Motion Coupled-Cluster Method for the Electron Affinity

2020 ◽  
Author(s):  
Soumi Haldar ◽  
Achintya Kumar Dutta
Keyword(s):  
Electron Affinity ◽  
Electron Attachment ◽  
Equation Of Motion ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Large Molecules ◽  
Layer Method ◽  
Speed Up ◽  
Attachment Process

We have presented a multi-layer implementation of the equation of motion coupled-cluster method for the electron affinity, based on local and pair natural orbitals. The method gives consistent accuracy for both localized and delocalized anionic states. It results in many fold speedup in computational timing as compared to the canonical and DLPNO based implementation of the EA-EOM-CCSD method. We have also developed an explicit fragment-based approach which can lead to even higher speed-up with little loss in accuracy. The multi-layer method can be used to treat the environmental effect of both bonded and non-bonded nature on the electron attachment process in large molecules.<br>

Rovibrational Dynamics of RbCs on its Lowest 1,3Σ+ Potential Curves Calculated by Coupled Cluster Method with All-Electron Basis Set

2012 ◽  
Vol 116 (46) ◽  
pp. 11101-11106 ◽  
Author(s):  
Yonggang Yang ◽  
Xiaomeng Liu ◽  
Yanting Zhao ◽  
Liantuan Xiao ◽  
Suotang Jia
Keyword(s):  
Basis Set ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Potential Curves
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