Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods

Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods

Xing Gao, Shuming Bai, Daniele Fazzi, Thomas Niehaus, Mario Barbatti, Walter Thiel
Journal of Chemical Theory and Computation, 13 515–524 (2017)