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Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks.
- Source :
-
Journal of Chemical Physics . 3/21/2021, Vol. 154 Issue 11, p1-18. 18p. - Publication Year :
- 2021
-
Abstract
- 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. [ABSTRACT FROM AUTHOR]
- Subjects :
- *OPERATOR theory
*WAVE functions
*ELECTRONIC structure
*BIRADICALS
*DENSITY matrices
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 154
- Issue :
- 11
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 149421288
- Full Text :
- https://doi.org/10.1063/5.0041822