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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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2025-05-01
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| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/30/9/2082 |
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