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Issue 8, 2020

Spin-flip methods in quantum chemistry

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Abstract

This Perspective discusses salient features of the spin-flip approach to strong correlation and describes different methods that sprung from this idea. The spin-flip treatment exploits the different physics of low-spin and high-spin states and is based on the observation that correlation is small for same-spin electrons. By using a well-behaved high-spin state as a reference, one can access problematic low-spin states by deploying the same formal tools as in the excited-state treatments (i.e., linear response, propagator, or equation-of-motion theories). The Perspective reviews applications of this strategy within wave function and density functional theory frameworks as well as the extensions for molecular properties and spectroscopy. The utility of spin-flip methods is illustrated by examples. Limitations and proposed future directions are also discussed.

Graphical abstract: Spin-flip methods in quantum chemistry

Article information


Submitted
02 Dec 2019
Accepted
06 Jan 2020
First published
06 Jan 2020

Phys. Chem. Chem. Phys., 2020,22, 4326-4342
Article type
Perspective
Author version available

Spin-flip methods in quantum chemistry

D. Casanova and A. I. Krylov, Phys. Chem. Chem. Phys., 2020, 22, 4326 DOI: 10.1039/C9CP06507E

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