Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks | Zendy

Sahil Gulania | Zendy; Eirik F. Kjønstad | Zendy; John F. Stanton | Zendy; Henrik Koch | Zendy; Anna I. Krylov | Zendy

Open Access

Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks

Author(s) -

Sahil Gulania,

Eirik F. Kjønstad,

John F. Stanton,

Henrik Koch,

Anna I. Krylov

Publication year - 2021

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/5.0041822

Subject(s) - coupled cluster , ansatz , atomic orbital , wave function , cluster (spacecraft) , electron , equations of motion , physics , atomic physics , quantum mechanics , chemistry , computer science , molecule , programming language

We report a production-level implementation of the equation-of-motion (EOM) coupled-cluster (CC) method with double electron-attaching (DEA) EOM operators of 2p and 3p1h types, EOM-DEA-CCSD. This ansatz, suitable for treating electronic structure patterns that can be described as two-electrons-in-many orbitals, represents a useful addition to the EOM-CC family of methods. We analyze the performance of EOM-DEA-CCSD for energy differences and molecular properties. By considering reduced quantities, such as state and transition one-particle density matrices, we compare EOM-DEA-CCSD wave functions with wave functions computed by other EOM-CCSD methods. The benchmarks illustrate that EOM-DEA-CCSD is capable of treating diradicals, bond-breaking, and some types of conical intersections.

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