A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states

2019 ◽  
Vol 150 (16) ◽  
pp. 164123 ◽  
Author(s):  
Achintya Kumar Dutta ◽  
Masaaki Saitow ◽  
Baptiste Demoulin ◽  
Frank Neese ◽  
Róbert Izsák
Keyword(s):  
Equation Of Motion ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Natural Orbital ◽  
Local Pair

Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method

2019 ◽  
Vol 21 (9) ◽  
pp. 5022-5038 ◽  
Author(s):  
Jakub Lang ◽  
Jiří Brabec ◽  
Masaaki Saitow ◽  
Jiří Pittner ◽  
Frank Neese ◽  
...  
Keyword(s):  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Natural Orbital ◽  
Local Pair

In this article we report an implementation of the perturbative triples correction to Mukherjee's state-specific multireference coupled cluster method based on the domain-based pair natural orbital approach (DLPNO-MkCC).

Domain-Based Local Pair Natural Orbital Version of Mukherjee’s State-Specific Coupled Cluster Method

2018 ◽  
Vol 14 (3) ◽  
pp. 1370-1382 ◽  
Author(s):  
Jiri Brabec ◽  
Jakub Lang ◽  
Masaaki Saitow ◽  
Jiří Pittner ◽  
Frank Neese ◽  
...  
Keyword(s):  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Natural Orbital ◽  
Local Pair

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>

scholarly journals Relativistic double-ionization equation-of-motion coupled-cluster method: Application to low-lying doubly ionized states

2020 ◽  
Vol 152 (10) ◽  
pp. 104302
Author(s):  
Himadri Pathak ◽  
Sudip Sasmal ◽  
Kaushik Talukdar ◽  
Malaya K. Nayak ◽  
Nayana Vaval ◽  
...  
Keyword(s):  
Equation Of Motion ◽  
Double Ionization ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method
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