Combining the spin-separated exact two-component relativistic Hamiltonian with the equation-of-motion coupled-cluster method for the treatment of spin–orbit splittings of light and heavy elements

2017 ◽  
Vol 19 (5) ◽  
pp. 3713-3721 ◽  
Author(s):  
Zhanli Cao ◽  
Zhendong Li ◽  
Fan Wang ◽  
Wenjian Liu
Keyword(s):  
Equation Of Motion ◽  
Heavy Elements ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Spin Orbit ◽  
Coupled Cluster Method ◽  
Efficient Treatment ◽  
Two Component

An accurate and efficient treatment of spin–orbit splittings has been achieved by combining the sf-X2C+soc-DKH1 Hamiltonian with the equation-of-motion 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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