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

17 February 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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.

Keywords

DLPNO method
EOM-CCSD
multilayer
electron affinity values

Supplementary materials

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