Zeng, Tao2020-04-032020-04-032017Zeng, Tao. “A Diabatization Protocol That Includes Spin-Orbit Coupling.” The Journal of Chemical Physics 146.14 (2017): 144103.https://doi.org/10.1063/1.4979902https://hdl.handle.net/10315/37162A diabatization protocol that combines the recently developed model space diabatization scheme and a mean- eld treatment for spin-orbit coupling is presented. The protocol is highly e cient and easy to use. Its robustness is demonstrated in the calculations of the diabatic spin-orbit matrix elements of PH+ 3 , AsH+3 , and SbH+3 . It captures subtle geometry-dependence of the spin-orbit couplings and provides wave function information to explain the origin of the dependence.enArticlehttps://aip.scitation.org/doi/full/10.1063/1.4979902