Application of Double Ionization State-Specific Equation of Motion Coupled Cluster Method to Organic Diradicals

2008 ◽  
Vol 112 (46) ◽  
pp. 11895-11902 ◽  
Author(s):  
Ondřej Demel ◽  
K. R. Shamasundar ◽  
Liguo Kong ◽  
Marcel Nooijen
Keyword(s):  
Equation Of Motion ◽  
Double Ionization ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Ionization State ◽  
Specific Equation

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

State specific equation of motion coupled cluster method in general active space

2009 ◽  
Vol 130 (11) ◽  
pp. 114101 ◽  
Author(s):  
Liguo Kong ◽  
K. R. Shamasundar ◽  
Ondrej Demel ◽  
Marcel Nooijen
Keyword(s):  
Equation Of Motion ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Active Space ◽  
Specific Equation

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>

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