Spin-orbit coupling with approximate equation-of-motion coupled-cluster method for ionization potential and electron attachment

2016 ◽  
Vol 145 (15) ◽  
pp. 154110 ◽  
Author(s):  
Zhanli Cao ◽  
Fan Wang ◽  
Mingli Yang
Keyword(s):  
Ionization Potential ◽  
Electron Attachment ◽  
Approximate Equation ◽  
Equation Of Motion ◽  
Orbit Coupling ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Coupled Cluster Method

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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