Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks
| Autor: | John F. Stanton, Anna I. Krylov, Eirik F. Kjønstad, Sahil Gulania, Henrik Koch |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Physics
Physics::General Physics 010304 chemical physics General Physics and Astronomy Equations of motion Conical surface Electronic structure Conical intersection 010402 general chemistry Physics::Classical Physics 01 natural sciences 0104 chemical sciences Coupled cluster Atomic orbital 0103 physical sciences Statistical physics Physical and Theoretical Chemistry Physics::Chemical Physics Wave function Ansatz |
| Zdroj: | The Journal of chemical physics. 154(11) |
| ISSN: | 1089-7690 |
| Popis: | We report a production-level implementation of equation-of-motion coupled-cluster method with double electron- attaching 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 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 can compare EOM-DEA- CCSD wave-functions with wave-functions computed by other EOM-CCSD methods. The benchmarks illustrate that EOM-DEA-CCSD capable of treating diradicals, bond-breaking, and some types of conical intersection. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|