| Autor: |
Folkestad, Sarai Dery, Sannes, Bendik Støa, Koch, Henrik |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 6/14/2023, Vol. 158 Issue 22, p1-16, 16p |
| Abstrakt: |
We present a novel framework for spin-adapted coupled cluster theory. The approach exploits the entanglement of an open-shell molecule with electrons in a non-interacting bath. Together, the molecule and the bath form a closed-shell system, and electron correlation can be included using the standard spin-adapted closed-shell coupled cluster formalism. A projection operator, which enforces conditions on the electrons in the bath, is used to obtain the desired state of the molecule. This entanglement coupled cluster theory is outlined, and proof-of-concept calculations for doublet states are reported. The approach is further extendable to open-shell systems with other values of the total spin. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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