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 ago 2021
Accepted
26 out 2021
First published
26 out 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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements