Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2602.07746 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866908828582281216 |
|---|---|
| author | Kumar, Alok Tao, Zhen Subotnik, Joseph E. Qiu, Tian |
| author_facet | Kumar, Alok Tao, Zhen Subotnik, Joseph E. Qiu, Tian |
| contents | We present a generalized extension of the recently developed electron/hole-transfer Dynamically-weighted State-Averaged Constrained CASSCF (eDSC/hDSC) method to model charge transfer in the presence of spin-orbit coupling (SOC) for systems containing an odd number of electrons. Our approach incorporates complex-valued spinor orbitals and incorporates four electronic configurations in describing ground-excited state curve crossings between Kramers-restricted doublet states. The method achieves smooth potential energy surfaces and rapid self-consistent field (SCF) convergence across a wide range of spin-orbit coupling strengths, providing an efficient framework for investigating charge transfer processes in the presence of nontrivial spin degrees of freedom. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2602_07746 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Charge Transfer with a Spin. I: A Generalized CASSCF Framework for Investigating Charge Transfer in the Presence of Spin-Orbit Coupling Kumar, Alok Tao, Zhen Subotnik, Joseph E. Qiu, Tian Chemical Physics We present a generalized extension of the recently developed electron/hole-transfer Dynamically-weighted State-Averaged Constrained CASSCF (eDSC/hDSC) method to model charge transfer in the presence of spin-orbit coupling (SOC) for systems containing an odd number of electrons. Our approach incorporates complex-valued spinor orbitals and incorporates four electronic configurations in describing ground-excited state curve crossings between Kramers-restricted doublet states. The method achieves smooth potential energy surfaces and rapid self-consistent field (SCF) convergence across a wide range of spin-orbit coupling strengths, providing an efficient framework for investigating charge transfer processes in the presence of nontrivial spin degrees of freedom. |
| title | Charge Transfer with a Spin. I: A Generalized CASSCF Framework for Investigating Charge Transfer in the Presence of Spin-Orbit Coupling |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2602.07746 |