Issue 92, 2021

Open-shell extensions to closed-shell pCCD

Abstract

The pair coupled cluster doubles (pCCD) ansatz represents an inexpensive but accurate single-reference method to describe multi-reference problems. By construction, pCCD remains, however, applicable to closed-shell systems. For the first time, we present extensions to pCCD that allow us to target open-shell molecules with up to 4 unpaired electrons. Although requiring only modest computational cost, our methods approach chemical accuracy for some challenging cases, while their performance is comparable to more expensive models like DMRG or CCSD(T).

Graphical abstract: Open-shell extensions to closed-shell pCCD

Supplementary files

Article information

Article type
Communication
Submitted
17 août 2021
Accepted
26 oct. 2021
First published
26 oct. 2021

Chem. Commun., 2021,57, 12277-12280

Open-shell extensions to closed-shell pCCD

K. Boguslawski, Chem. Commun., 2021, 57, 12277 DOI: 10.1039/D1CC04539C

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