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- W3016360775 endingPage "3962" @default.
- W3016360775 startingPage "3947" @default.
- W3016360775 abstract "We have presented a multilayer 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 and results in many-fold speed-up 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 multilayer method can be used to treat the environmental effect of both bonded and nonbonded nature on the electron attachment process in large molecules." @default.
- W3016360775 created "2020-04-24" @default.
- W3016360775 creator A5047952801 @default.
- W3016360775 creator A5077098465 @default.
- W3016360775 date "2020-04-19" @default.
- W3016360775 modified "2023-09-24" @default.
- W3016360775 title "A Multilayer Approach to the Equation of Motion Coupled-Cluster Method for the Electron Affinity" @default.
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