A Cost-Effective Treatment of Spin–Orbit Couplings in the State-Averaged Driven Similarity Renormalization Group Second-Order Perturbation Theory

A Cost-Effective Treatment of Spin–Orbit Couplings in the State-Averaged Driven Similarity Renormalization Group Second-Order Perturbation Theory

We present an economical approach to treat spin–orbit coupling (SOC) in the state-averaged driven similarity renormalization group second-order perturbation theory (SA-DSRG-PT2). The electron correlation is first introduced by forming the SA-DSRG-PT2 dressed spin-free Hamiltonian. This Hamiltonian i...

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Bibliographic Details
Main Authors: Meng Wang, Chenyang Li
Format: Article
Language:English
Published: MDPI AG 2025-05-01
Series:Molecules
Subjects:
driven similarity renormalization group
perturbation theory
spin–orbit coupling effects
excited states
Online Access:https://www.mdpi.com/1420-3049/30/9/2082
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https://www.mdpi.com/1420-3049/30/9/2082

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