Spin and Charge: A New Framework for Electron Transfer
![The study models electron and hole transfer within open-shell molecular systems by employing distinct minimal complete active space (CASSCF) configurations: [latex]CASSCF(1,2)[/latex] for electron transfer, focusing on unpaired electron excitation, and [latex]CASSCF(3,2)[/latex] for hole transfer, representing excitation from a doubly occupied orbital, thereby establishing a framework for understanding charge carrier dynamics based on fundamental quantum mechanical principles.](https://arxiv.org/html/2602.07746v1/x2.png)
Researchers have developed a powerful computational approach to model how electrons move between molecules, accounting for the complex interplay of spin and relativistic effects.
![The study models electron and hole transfer within open-shell molecular systems by employing distinct minimal complete active space (CASSCF) configurations: [latex]CASSCF(1,2)[/latex] for electron transfer, focusing on unpaired electron excitation, and [latex]CASSCF(3,2)[/latex] for hole transfer, representing excitation from a doubly occupied orbital, thereby establishing a framework for understanding charge carrier dynamics based on fundamental quantum mechanical principles.](https://arxiv.org/html/2602.07746v1/x2.png)
Researchers have developed a powerful computational approach to model how electrons move between molecules, accounting for the complex interplay of spin and relativistic effects.

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