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

preprint
submitted on 14.02.2020 and posted on 17.02.2020 by Soumi Haldar, Achintya Kumar Dutta
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.

History

Email Address of Submitting Author

soumihaldar@gmail.com

Institution

IIT Bombay

Country

India

ORCID For Submitting Author

0000-0002-5212-0106

Declaration of Conflict of Interest

No conflict of interest

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