PySOC

Spin-orbit coupling elements with TDDFT and TD-DFTB.

PySOC is a program for fast and flexible computation of spin-orbit coupling matrix elements. In the current version, it works with TDDFT (Gaussian) and TD-DFTB (DFTB+).

Getting the code: PySOC can be obtained free of charge by contacting Dr. Xing Gao at gxaaas@gmail.com. Please, include your name and affiliation.

Reference: X. Gao, S. Bai, D. Fazzi, T. Niehaus, M. Barbatti, and W. Thiel, J. Chem. Theory Comp., 13, 515 (2017). doi:10.1021/acs.jctc.6b00915